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

• ChemBase编号: 685563
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H17N5/c1-2-6-13(7-3-1)18-21-17(22-23-18)12-24-16-9-5-4-8-15(16)20-19(24)14-10-11-14/h1-9,14H,10-12H2,(H,21,22,23)
• InChIKey: NPXSQLSVDOPXQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.510523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9135303
• LogD (pH = 7.4): 4.3563986
• Log P: 4.370407
• 摩尔折射率: 103.9173 cm^3
• 极化性: 36.95896 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.74
• LOG S: -4.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4