N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 482718
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-28-15-7-8-16-17(11-15)23-19(22-16)12-21-20(27)18-13-26(25-24-18)10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,21,27)(H,22,23)
• InChIKey: IZPCFNHBVBJSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.212396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2039583
• LogD (pH = 7.4): 2.416106
• Log P: 2.4197576
• 摩尔折射率: 115.6024 cm^3
• 极化性: 40.48715 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.17
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6