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

• ChemBase编号: 688105
• 分子式: C23H19F3N4O
• 平均质量: 424.4183696
• 单一同位素质量: 424.15109591
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H19F3N4O/c1-15(19-11-5-8-17-7-2-3-10-20(17)19)27-22(31)21-14-30(29-28-21)13-16-6-4-9-18(12-16)23(24,25)26/h2-12,14-15H,13H2,1H3,(H,27,31)
• InChIKey: CPYIPSJVIPNEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.787834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.213243
• LogD (pH = 7.4): 5.2132273
• Log P: 5.213243
• 摩尔折射率: 122.9894 cm^3
• 极化性: 42.17219 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5