2-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 828920
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc2c([nH]1)cccc2)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1nc2c([nH]1)cccc2)c1ccccn1)C
• InChI: InChI=1S/C19H20N6/c1-13(2)11-17-23-19(25(24-17)18-9-5-6-10-20-18)12-16-21-14-7-3-4-8-15(14)22-16/h3-10,13H,11-12H2,1-2H3,(H,21,22)
• InChIKey: NAJRUQWELPSNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.695239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0655465
• LogD (pH = 7.4): 4.3364773
• Log P: 4.341473
• 摩尔折射率: 97.7016 cm^3
• 极化性: 37.926693 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5