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

• ChemBase编号: 488113
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H16ClFN4O/c1-12(13-6-8-15(19)9-7-13)21-18(25)17-11-24(23-22-17)10-14-4-2-3-5-16(14)20/h2-9,11-12H,10H2,1H3,(H,21,25)
• InChIKey: SWCAQAAMCBWHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.806078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0926642
• LogD (pH = 7.4): 4.0926495
• Log P: 4.0926647
• 摩尔折射率: 105.5867 cm^3
• 极化性: 35.306843 Å^3
• 极化表面积: 59.81 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: 3.62
• LOG S: -5.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5