N-[1-(pyridin-3-yl)propan-2-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 648670
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H18F3N5O/c1-13(9-14-5-4-8-23-10-14)24-18(28)17-12-27(26-25-17)11-15-6-2-3-7-16(15)19(20,21)22/h2-8,10,12-13H,9,11H2,1H3,(H,24,28)
• InChIKey: OUVSJDATKXTPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-yl)propan-2-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(pyridin-3-yl)propan-2-yl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[1-methyl-2-(3-pyridinyl)ethyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.204207
• LogD (pH = 7.4): 3.293441
• Log P: 3.2947552
• 摩尔折射率: 109.1373 cm^3
• 极化性: 35.785736 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.99
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7