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

• ChemBase编号: 838085
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4242061
• LogD (pH = 7.4): 1.4235749
• Log P: 1.4243273
• 摩尔折射率: 102.1088 cm^3
• 极化性: 37.375313 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4