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

• ChemBase编号: 630967
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-26-18-9-5-3-6-14(18)10-11-21-19(25)17-13-24(23-22-17)12-15-7-2-4-8-16(15)20/h2-9,13H,10-12H2,1H3,(H,21,25)
• InChIKey: PSQMBGUBSFWQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2030344
• LogD (pH = 7.4): 3.2030163
• Log P: 3.2030349
• 摩尔折射率: 107.5813 cm^3
• 极化性: 35.94149 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: 2.65
• LOG S: -5.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6