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(2S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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ChemBase ID:
420194
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Molecular Formular:
C24H29N5O2S
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Molecular Mass:
451.58436
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Monoisotopic Mass:
451.20419619
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ncccc1)Cc1c(n[nH]c1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1n[nH]cc1CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccccn1
InChI:
InChI=1S/C24H29N5O2S/c1-16(2)27-24(30)21-12-20(32-22-6-4-5-11-25-22)15-29(21)14-18-13-26-28-23(18)17-7-9-19(31-3)10-8-17/h4-11,13,16,20-21H,12,14-15H2,1-3H3,(H,26,28)(H,27,30)/t20-,21+/m1/s1
InChIKey:
XGFNJDAYXDISNY-RTWAWAEBSA-N
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Cite this record
CBID:420194 http://www.chembase.cn/molecule-420194.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-isopropyl-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-isopropyl-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyridinylthio)-L-prolinamide
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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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14.409364
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.5288937
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LogD (pH = 7.4)
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3.132365
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Log P
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3.4437025
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Molar Refractivity
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128.9782 cm3
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Polarizability
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50.94006 Å3
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Polar Surface Area
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83.14 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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3.2
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LOG S
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-4.44
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Polar Surface Area
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83.14 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent