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

• ChemBase编号: 448568
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H15ClN4O2/c1-22-10-12(4-7-15(22)23)17(24)19-8-13-9-20-21-16(13)11-2-5-14(18)6-3-11/h2-7,9-10H,8H2,1H3,(H,19,24)(H,20,21)
• InChIKey: FJJLPTFMNRARRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.179657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.757989
• LogD (pH = 7.4): 1.7581012
• Log P: 1.7581028
• 摩尔折射率: 93.5291 cm^3
• 极化性: 35.88531 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: 1.74
• LOG S: -3.19
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4