N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 399885
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-24(21(27)18-9-15-5-3-8-19(15)23-20(18)26)12-14-11-22-25(13-14)16-6-4-7-17(10-16)28-2/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,23,26)
• InChIKey: NQTIQOAQQGFKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4013325
• LogD (pH = 7.4): 1.4012598
• Log P: 1.4013653
• Molar Refractivity: 107.9956 cm^3
• Polarizability: 40.655598 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.53
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5