N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 764394
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1c(cc(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-8-13(2)20-10-15(12)11-21-19(24)18-9-17(22-23-18)14-4-6-16(25-3)7-5-14/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: JLDSKCFRRJVVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5042275
• LogD (pH = 7.4): 2.261116
• Log P: 2.298744
• 摩尔折射率: 96.9138 cm^3
• 极化性: 37.502625 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.78
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5