ethyl 2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-amido]cyclohexyl}acetate

• ChemBase编号: 831508
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC1(CC(=O)OCC)CCCCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-2-29-20(27)16-22(13-7-4-8-14-22)23-21(28)19-17-26(25-24-19)15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,2,4,7-9,12-16H2,1H3,(H,23,28)
• InChIKey: JYPQMLZMEQEDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-amido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[1-(3-phenylpropyl)-1,2,3-triazole-4-amido]cyclohexyl}acetate
• 别名: ethyl [1-({[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 11.953539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8788366
• LogD (pH = 7.4): 3.8788261
• Log P: 3.878837
• 摩尔折射率: 122.0956 cm^3
• 极化性: 42.532623 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.23
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8