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

• ChemBase编号: 670659
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(23-18-28(27-26-23)17-19-10-4-1-5-11-19)25-16-22(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-15,18-19,22H,1,4-5,10-11,16-17H2,(H,25,29)
• InChIKey: LSYOJRSVBRPRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.9

JChem

• 摩尔折射率: 126.6007 cm^3
• 极化性: 44.05859 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 11.719733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1065907
• LogD (pH = 7.4): 5.1065726
• Log P: 5.106591