1-(cyclohexylmethyl)-N-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 785306
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-17-27(26-25-21)16-18-10-4-1-5-11-18)24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h2-3,6-9,12-15,17-18,22H,1,4-5,10-11,16H2,(H,24,28)
• InChIKey: QSLYSSRCRMKDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.790029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.103393
• LogD (pH = 7.4): 5.103378
• Log P: 5.103393
• 摩尔折射率: 121.5619 cm^3
• 极化性: 42.21078 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: 4.68
• LOG S: -6.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6