6-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 342483
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)C)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C20H21ClN4O/c1-20(2)6-7-25(12-20)19(26)16-9-18(13-10-22-24(3)11-13)23-17-5-4-14(21)8-15(16)17/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: UHCMJHPBFONKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 6-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 6-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6426036
• LogD (pH = 7.4): 3.642644
• Log P: 3.6426444
• 摩尔折射率: 113.7342 cm^3
• 极化性: 41.49642 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2