N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 695270
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC(c2ncccc2C)C2CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H20N6O/c1-12-4-3-11-20-16(12)17(13-5-6-13)21-19(26)15-9-7-14(8-10-15)18-22-24-25(2)23-18/h3-4,7-11,13,17H,5-6H2,1-2H3,(H,21,26)
• InChIKey: DNXJUSMJVSWILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.201009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2339687
• LogD (pH = 7.4): 3.280003
• Log P: 3.2806249
• 摩尔折射率: 121.2733 cm^3
• 极化性: 37.349968 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.35
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5