1-{2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 561017
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(nnn(c1)CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H34N6O/c1-21(2)27-26(33)25-20-32(29-28-25)18-17-30-13-15-31(16-14-30)19-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,20-21,24H,13-19H2,1-2H3,(H,27,33)
• InChIKey: JRVGWIGKKQWEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46284717
• LogD (pH = 7.4): 2.0849438
• Log P: 3.631455
• 摩尔折射率: 144.0923 cm^3
• 极化性: 50.71875 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8