N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 337943
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(c1c[nH]nc1)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H16N4O2/c1-23-15-4-2-12(3-5-15)16(13-6-8-18-9-7-13)21-17(22)14-10-19-20-11-14/h2-11,16H,1H3,(H,19,20)(H,21,22)
• InChIKey: XYCALHOBQQULEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.995031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3787074
• LogD (pH = 7.4): 1.4727769
• Log P: 1.4851158
• 摩尔折射率: 86.9222 cm^3
• 极化性: 32.618996 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: 1.93
• LOG S: -1.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5