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methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]propanoate
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ChemBase ID:
350062
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Molecular Formular:
C20H25FN4O3
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Molecular Mass:
388.4359032
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Monoisotopic Mass:
388.1910689
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OC)C(=O)NCc1c(F)cccc1
Canonical SMILES:
COC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
InChI:
InChI=1S/C20H25FN4O3/c1-25-17-8-7-14(22-10-9-18(26)28-2)11-15(17)19(24-25)20(27)23-12-13-5-3-4-6-16(13)21/h3-6,14,22H,7-12H2,1-2H3,(H,23,27)
InChIKey:
LGJNMURESNXIEE-UHFFFAOYSA-N
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Cite this record
CBID:350062 http://www.chembase.cn/molecule-350062.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]propanoate
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IUPAC Traditional name
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methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydroindazol-5-yl)amino]propanoate
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Synonyms
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methyl N-(3-{[(2-fluorobenzyl)amino]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)-beta-alaninate
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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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14.167702
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.3173702
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LogD (pH = 7.4)
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0.114045896
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Log P
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1.7446656
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Molar Refractivity
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114.5619 cm3
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Polarizability
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39.035152 Å3
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Polar Surface Area
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85.25 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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6
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H Donor
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2
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Log P
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2.09
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LOG S
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-5.37
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Polar Surface Area
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85.25 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent