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

• ChemBase编号: 663629
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)NCc1[nH]c(=O)[nH]n1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2c1ccccc1)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H16N6O2/c1-11-20-14-9-12(17(25)19-10-16-21-18(26)23-22-16)7-8-15(14)24(11)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,25)(H2,21,22,23,26)
• InChIKey: BHCXIBXHXSEZEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3602127
• LogD (pH = 7.4): 1.4412237
• Log P: 1.4799902
• 摩尔折射率: 104.9844 cm^3
• 极化性: 37.378574 Å^3
• 极化表面积: 100.41 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: 3
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 4