1-(cyclohexylmethyl)-N-[1-(4-methylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 381304
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-3-18(17-11-9-15(2)10-12-17)21-20(25)19-14-24(23-22-19)13-16-7-5-4-6-8-16/h9-12,14,16,18H,3-8,13H2,1-2H3,(H,21,25)
• InChIKey: XYOWVJQFZBZRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.771672
• LogD (pH = 7.4): 4.771658
• Log P: 4.771672
• 摩尔折射率: 111.2631 cm^3
• 极化性: 38.063057 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5