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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
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ChemBase ID:
322421
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Molecular Formular:
C25H26F2N4O3
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Molecular Mass:
468.4957464
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Monoisotopic Mass:
468.19729715
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SMILES and InChIs
SMILES:
c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
Canonical SMILES:
COc1cc(ccc1F)CC1(CCC(=O)NCc2c[nH]nc2c2ccc(cc2)F)CCC(=O)N1
InChI:
InChI=1S/C25H26F2N4O3/c1-34-21-12-16(2-7-20(21)27)13-25(11-9-23(33)30-25)10-8-22(32)28-14-18-15-29-31-24(18)17-3-5-19(26)6-4-17/h2-7,12,15H,8-11,13-14H2,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKey:
UDHAHJOCYDCZJB-UHFFFAOYSA-N
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Cite this record
CBID:322421 http://www.chembase.cn/molecule-322421.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
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IUPAC Traditional name
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3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
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Synonyms
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3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.319611
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.026795
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LogD (pH = 7.4)
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3.0269148
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Log P
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3.026917
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Molar Refractivity
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123.4034 cm3
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Polarizability
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47.796238 Å3
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Polar Surface Area
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96.11 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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2.7
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LOG S
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-3.76
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Polar Surface Area
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96.11 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent