1-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503248
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)C2CCCCC2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H32N6O2/c1-15(2)20-18(26)17-14-25(22-21-17)13-10-23-8-11-24(12-9-23)19(27)16-6-4-3-5-7-16/h14-16H,3-13H2,1-2H3,(H,20,26)
• InChIKey: FNZDGVGDLSNAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(4-cyclohexanecarbonylpiperazin-1-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[4-(cyclohexylcarbonyl)-1-piperazinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8480215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52086896
• LogD (pH = 7.4): 1.4196976
• Log P: 1.4599403
• 摩尔折射率: 115.6315 cm^3
• 极化性: 39.79828 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.86
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5