5-chloro-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 445787
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H15ClN4O2/c1-21(17(24)13-9-15(18)16(23)19-10-13)11-12-3-5-14(6-4-12)22-8-2-7-20-22/h2-10H,11H2,1H3,(H,19,23)
• InChIKey: IDJBLQSAVPZVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5632755
• LogD (pH = 7.4): 1.5579182
• Log P: 1.5634025
• 摩尔折射率: 93.4257 cm^3
• 极化性: 35.191013 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4