N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 421991
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H15ClN4O2/c1-11-9-15(20-17(24)14-7-4-8-16(23)19-14)22(21-11)10-12-5-2-3-6-13(12)18/h2-9H,10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: VISCPVRTIJIWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.017486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0552795
• LogD (pH = 7.4): 2.0548954
• Log P: 2.0558293
• 摩尔折射率: 105.7935 cm^3
• 极化性: 34.40055 Å^3
• 极化表面积: 76.02 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: 1.48
• LOG S: -2.96
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4