4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole

• ChemBase编号: 754928
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(25-15-13-20(16-25)19-11-5-2-6-12-19)21-17-26(24-23-21)14-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20H,2,5-7,10-16H2
• InChIKey: LONWOODNTJCXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(3-phenylpropyl)-1,2,3-triazole
• 别名: 4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.534114
• LogD (pH = 7.4): 4.534114
• Log P: 4.534114
• 摩尔折射率: 118.9498 cm^3
• 极化性: 41.022087 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.05
• LOG S: -6.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6