1-[3-methyl-4-(pyridine-3-amido)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 409209
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(nn(c2c1CCC2)c1cc(c(NC(=O)c2cnccc2)cc1)C)C(=O)O
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccnc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C20H18N4O3/c1-12-10-14(24-17-6-2-5-15(17)18(23-24)20(26)27)7-8-16(12)22-19(25)13-4-3-9-21-11-13/h3-4,7-11H,2,5-6H2,1H3,(H,22,25)(H,26,27)
• InChIKey: YZNLQAREDAHJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methyl-4-(pyridine-3-amido)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[3-methyl-4-(pyridine-3-amido)phenyl]-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-{3-methyl-4-[(pyridin-3-ylcarbonyl)amino]phenyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9899259
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9836235
• LogD (pH = 7.4): -0.18306544
• Log P: 2.570164
• Molar Refractivity: 102.6344 cm^3
• Polarizability: 37.866566 Å^3
• Polar Surface Area: 97.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -4.14
• Polar Surface Area: 97.11 Å^2