N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 491482
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c2cc(C(=O)NCc3ncccc3C)ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCc1ncccc1C
• InChI: InChI=1S/C17H16N4O/c1-12-4-3-7-18-16(12)11-19-17(22)14-6-2-5-13(8-14)15-9-20-21-10-15/h2-10H,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OUIDPBJNEUIKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-[(3-methylpyridin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.373119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.042672
• LogD (pH = 7.4): 2.0998812
• Log P: 2.1006656
• 摩尔折射率: 85.8314 cm^3
• 极化性: 33.227913 Å^3
• 极化表面积: 70.67 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: 1.97
• LOG S: -1.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4