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

• ChemBase编号: 326738
• 分子式: C26H23ClN4O
• 平均质量: 442.94002
• 单一同位素质量: 442.15603906
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C26H23ClN4O/c27-23-14-8-7-13-22(23)21-15-16-30(17-21)26(32)24-18-31(29-28-24)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,21,25H,15-17H2
• InChIKey: ZHRCWVXWRJFYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-(diphenylmethyl)-1,2,3-triazole
• 别名: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-(diphenylmethyl)-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): 5.721405
• LogD (pH = 7.4): 5.721405
• Log P: 5.721405
• 摩尔折射率: 137.626 cm^3
• 极化性: 48.137398 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -7.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5