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

• ChemBase编号: 666666
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H16F3N5O/c1-25(10-13-5-4-8-22-9-13)17(27)16-12-26(24-23-16)11-14-6-2-3-7-15(14)18(19,20)21/h2-9,12H,10-11H2,1H3
• InChIKey: GUOKTNAQDYXSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-3-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-3-ylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-(3-pyridinylmethyl)-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): 2.740921
• LogD (pH = 7.4): 2.8121855
• Log P: 2.813195
• 摩尔折射率: 104.8602 cm^3
• 极化性: 33.96644 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: 0.46
• LOG S: -1.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6