2-methyl-1-phenyl-N-(4H-1,2,4-triazol-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 476256
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)Nn1cnnc1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)Nn1cnnc1
• InChI: InChI=1S/C17H14N6O/c1-12-20-15-9-13(17(24)21-22-10-18-19-11-22)7-8-16(15)23(12)14-5-3-2-4-6-14/h2-11H,1H3,(H,21,24)
• InChIKey: UWPCHEZKZLUFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.75085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7139846
• LogD (pH = 7.4): 0.77996784
• Log P: 0.7808833
• 摩尔折射率: 102.5209 cm^3
• 极化性: 35.233112 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.22
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3