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

• ChemBase编号: 512407
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C1COCC1
• InChI: InChI=1S/C16H17F3N4O2/c1-22(12-6-7-25-10-12)15(24)14-9-23(21-20-14)8-11-4-2-3-5-13(11)16(17,18)19/h2-5,9,12H,6-8,10H2,1H3
• InChIKey: CMAOOUWNHXVANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-(tetrahydro-3-furanyl)-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): 2.2076206
• LogD (pH = 7.4): 2.2076206
• Log P: 2.2076209
• 摩尔折射率: 96.0146 cm^3
• 极化性: 30.879951 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4