2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase编号: 760733
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1nc(n[nH]1)c1ccncc1)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1[nH]nc(n1)c1ccncc1)C)cccc2
• InChI: InChI=1S/C21H23N7O/c1-3-6-19-24-16-7-4-5-8-17(16)28(19)14(2)21(29)23-13-18-25-20(27-26-18)15-9-11-22-12-10-15/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,23,29)(H,25,26,27)
• InChIKey: VNJHAOIJNORTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(2-propyl-1,3-benzodiazol-1-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: 2-(2-propyl-1H-benzimidazol-1-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.02
• 极化表面积: 101.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.7703886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4498377
• LogD (pH = 7.4): 2.8181705
• Log P: 2.8818219
• 摩尔折射率: 120.8865 cm^3
• 极化性: 43.56367 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7