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

• ChemBase编号: 551858
• 分子式: C20H18ClFN6O
• 平均质量: 412.8479232
• 单一同位素质量: 412.12146513
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C20H18ClFN6O/c1-27(9-8-19-23-16-7-6-15(22)10-17(16)24-19)20(29)18-12-28(26-25-18)11-13-2-4-14(21)5-3-13/h2-7,10,12H,8-9,11H2,1H3,(H,23,24)
• InChIKey: SLUQFUODPLWCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.266153
• LogD (pH = 7.4): 3.4922853
• Log P: 3.496203
• 摩尔折射率: 119.0015 cm^3
• 极化性: 41.442905 Å^3
• 极化表面积: 79.7 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: 2.38
• LOG S: -5.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6