N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 790551
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O2/c1-25(11-10-19-21-16-9-8-15(28-2)12-17(16)22-19)20(27)18-13-26(24-23-18)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,22)
• InChIKey: BSHARGOGQIJUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0684676
• LogD (pH = 7.4): 2.5144374
• Log P: 2.5252705
• 摩尔折射率: 105.2892 cm^3
• 极化性: 41.31746 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6