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

• ChemBase编号: 742051
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H20N6O2/c1-13-8-9-16-17(10-13)23-18(22-16)11-21-19(27)12-25-14(2)24-26(20(25)28)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: YFURTTQRKINDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.76294
• LogD (pH = 7.4): 2.0325105
• Log P: 2.037488
• 摩尔折射率: 103.4314 cm^3
• 极化性: 40.57669 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 2.58
• LOG S: -4.15
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5