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

• ChemBase编号: 441325
• 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)N(C(c1ccncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C)c1ccncc1
• InChI: InChI=1S/C19H18F3N5O/c1-13(14-7-9-23-10-8-14)26(2)18(28)17-12-27(25-24-17)11-15-5-3-4-6-16(15)19(20,21)22/h3-10,12-13H,11H2,1-2H3
• InChIKey: UQLJBMGHQBMHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1215525
• LogD (pH = 7.4): 3.2281744
• Log P: 3.2297702
• 摩尔折射率: 109.279 cm^3
• 极化性: 35.783234 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.43
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6