1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 502464
• 分子式: C19H18ClFN4O2
• 平均质量: 388.8232232
• 单一同位素质量: 388.11023174
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H18ClFN4O2/c1-27-16-4-2-3-13(9-16)7-8-22-19(26)18-12-25(24-23-18)11-14-5-6-15(21)10-17(14)20/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,26)
• InChIKey: STVUEINULQEKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[2-(3-methoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.807079
• LogD (pH = 7.4): 3.807061
• Log P: 3.8070796
• 摩尔折射率: 112.3861 cm^3
• 极化性: 37.86337 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.51
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6