N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 727952
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N4O/c1-3-12(15-11(2)7-6-10-18-15)21-17(22)16-19-13-8-4-5-9-14(13)20-16/h4-10,12H,3H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: HPGVCWJYQSXZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propyl]-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)propyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8567965
• LogD (pH = 7.4): 2.8893437
• Log P: 2.9043458
• 摩尔折射率: 84.4134 cm^3
• 极化性: 33.481598 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: 2.63
• LOG S: -2.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4