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

• ChemBase编号: 731905
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN6O2/c1-29-15-6-7-16-17(10-15)24-19(23-16)8-9-22-20(28)18-12-27(26-25-18)11-13-2-4-14(21)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,22,28)(H,23,24)
• InChIKey: BXIYMVPCAUZFLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4297285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1496952
• LogD (pH = 7.4): 2.5033805
• Log P: 2.510811
• 摩尔折射率: 115.7632 cm^3
• 极化性: 40.2443 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: 2.22
• LOG S: -5.53
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6