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

• ChemBase编号: 745576
• 分子式: C17H13ClF3N5O
• 平均质量: 395.7662296
• 单一同位素质量: 395.0760724
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13ClF3N5O/c18-13-6-2-1-4-12(13)9-26-10-14(24-25-26)16(27)23-15(17(19,20)21)11-5-3-7-22-8-11/h1-8,10,15H,9H2,(H,23,27)
• InChIKey: BIILIOCHCPVOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2695262
• LogD (pH = 7.4): 3.3297174
• Log P: 3.3305786
• 摩尔折射率: 103.9149 cm^3
• 极化性: 34.13442 Å^3
• 极化表面积: 72.7 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: 2.74
• LOG S: -5.2
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5