N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 838085
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H20N4O2/c1-24(12-18-14-8-5-9-17(14)22-23-18)20(26)15-10-11-16(21-19(15)25)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: QMXUQRFQHBRJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-methyl-2-oxo-6-phenyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4242061
• LogD (pH = 7.4): 1.4235749
• Log P: 1.4243273
• Molar Refractivity: 102.1088 cm^3
• Polarizability: 37.375313 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -3.04
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4