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

• ChemBase编号: 527154
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c(nc(n1)C1CC1)Cc1nc2c([nH]1)cccc2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1Cc1nc2c([nH]1)cccc2)C1CC1
• InChI: InChI=1S/C18H16N6/c1-2-6-14-13(5-1)20-15(21-14)11-17-22-18(12-8-9-12)23-24(17)16-7-3-4-10-19-16/h1-7,10,12H,8-9,11H2,(H,20,21)
• InChIKey: WATMILGADVNDOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4036345
• LogD (pH = 7.4): 3.6745353
• Log P: 3.6795304
• 摩尔折射率: 91.3243 cm^3
• 极化性: 35.347652 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4