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

• ChemBase编号: 460476
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H26N4O/c1-3-17(15-11-9-14(2)10-12-15)20-19(24)18-13-23(22-21-18)16-7-5-4-6-8-16/h9-13,16-17H,3-8H2,1-2H3,(H,20,24)
• InChIKey: XWGAYHSIYMXKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.828569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.456659
• LogD (pH = 7.4): 4.456645
• Log P: 4.4566593
• 摩尔折射率: 106.5323 cm^3
• 极化性: 36.22139 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4