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

• ChemBase编号: 344126
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1ccncc1
• InChI: InChI=1S/C17H14F3N5O/c18-17(19,20)14-4-2-1-3-13(14)10-25-11-15(23-24-25)16(26)22-9-12-5-7-21-8-6-12/h1-8,11H,9-10H2,(H,22,26)
• InChIKey: KWERMUQUAYWNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.659904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4798348
• LogD (pH = 7.4): 2.5878768
• Log P: 2.589519
• 摩尔折射率: 99.9635 cm^3
• 极化性: 32.151436 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: 1.84
• LOG S: -4.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5