N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 668895
• 分子式: C18H17F3N4O2S
• 平均质量: 410.4133896
• 单一同位素质量: 410.10243146
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C18H17F3N4O2S/c19-18(20,21)15-6-2-1-4-13(15)10-25-12-16(22-23-25)17(27)24(7-8-26)11-14-5-3-9-28-14/h1-6,9,12,26H,7-8,10-11H2
• InChIKey: JCDAIFZAKHHXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-thienylmethyl)-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2536469
• LogD (pH = 7.4): 3.2536469
• Log P: 3.2536469
• 摩尔折射率: 110.1993 cm^3
• 极化性: 36.09788 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7