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

• ChemBase编号: 492544
• 分子式: C20H17ClFN5O
• 平均质量: 397.8332832
• 单一同位素质量: 397.11056609
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H17ClFN5O/c1-26(11-16-9-14-8-15(22)6-7-18(14)23-16)20(28)19-12-27(25-24-19)10-13-4-2-3-5-17(13)21/h2-9,12,23H,10-11H2,1H3
• InChIKey: FBFHWIZPCSSYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9185286
• LogD (pH = 7.4): 3.9185288
• Log P: 3.9185288
• 摩尔折射率: 117.0286 cm^3
• 极化性: 40.472275 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.36
• LOG S: -5.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5