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

• ChemBase编号: 401126
• 分子式: C21H19F3N4O
• 平均质量: 400.3969696
• 单一同位素质量: 400.15109591
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O/c1-27(14-17-9-11-18(12-10-17)21(22,23)24)20(29)19-15-28(26-25-19)13-5-8-16-6-3-2-4-7-16/h2-12,15H,13-14H2,1H3/b8-5+
• InChIKey: UGGNHUOLPFIVBK-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.640783
• LogD (pH = 7.4): 4.6407833
• Log P: 4.6407833
• 摩尔折射率: 117.3357 cm^3
• 极化性: 38.34078 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -6.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6