4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole

• ChemBase编号: 747089
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O/c23-20-10-4-9-18(14-20)19-11-13-26(15-19)22(28)21-16-27(25-24-21)12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,16,19H,5,8,11-13,15H2
• InChIKey: CUNLMZIUVBIUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)-1,2,3-triazole
• 别名: 4-{[3-(3-chlorophenyl)-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): 4.6703944
• LogD (pH = 7.4): 4.670395
• Log P: 4.670395
• 摩尔折射率: 122.6992 cm^3
• 极化性: 42.15963 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: 3.77
• LOG S: -6.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6