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

• ChemBase编号: 557960
• 分子式: C23H23F3N4O
• 平均质量: 428.4501296
• 单一同位素质量: 428.18239604
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C23H23F3N4O/c24-23(25,26)20-12-5-4-11-19(20)15-30-16-21(27-28-30)22(31)29(14-18-9-6-10-18)13-17-7-2-1-3-8-17/h1-5,7-8,11-12,16,18H,6,9-10,13-15H2
• InChIKey: CXSYLWKNVVTXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-1-[2-(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): 5.2560134
• LogD (pH = 7.4): 5.2560134
• Log P: 5.2560134
• 摩尔折射率: 123.5601 cm^3
• 极化性: 41.387455 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7