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

• ChemBase编号: 831450
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O2/c1-15-6-8-18(9-7-15)30-11-10-27(2)20(29)19-14-28(26-25-19)13-16-4-3-5-17(12-16)21(22,23)24/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: PYMIBJGFSSSCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(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): 4.4638653
• LogD (pH = 7.4): 4.4638653
• Log P: 4.4638653
• 摩尔折射率: 117.9979 cm^3
• 极化性: 39.107174 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7