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

• ChemBase编号: 774357
• 分子式: C24H21ClN4O
• 平均质量: 416.90274
• 单一同位素质量: 416.14038899
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H21ClN4O/c25-21-9-4-7-18(13-21)19-11-12-28(14-19)24(30)23-16-29(27-26-23)15-20-8-3-6-17-5-1-2-10-22(17)20/h1-10,13,16,19H,11-12,14-15H2
• InChIKey: DMDZXQOTJOAADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole
• 别名: 4-{[3-(3-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-(1-naphthylmethyl)-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): 4.9266415
• LogD (pH = 7.4): 4.9266415
• Log P: 4.9266415
• 摩尔折射率: 129.7934 cm^3
• 极化性: 46.051357 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4