4-(3,3-dimethylpyrrolidine-1-carbonyl)-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 397722
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)C)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H26N4O/c1-14-8-15(2)20-17(9-14)18(21(27)26-7-6-22(3,4)13-26)10-19(24-20)16-11-23-25(5)12-16/h8-12H,6-7,13H2,1-5H3
• InChIKey: QXEABULXQIZNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-6,8-dimethyl-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): 4.0653605
• LogD (pH = 7.4): 4.0654416
• Log P: 4.0654426
• 摩尔折射率: 119.0118 cm^3
• 极化性: 43.20589 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: 3.96
• LOG S: -5.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2