4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 541637
• 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(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCC(C2)(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H26N4O/c1-14-6-7-17-18(21(27)26-9-8-22(3,4)13-26)10-19(24-20(17)15(14)2)16-11-23-25(5)12-16/h6-7,10-12H,8-9,13H2,1-5H3
• InChIKey: LUVFNIQZTRNCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-7,8-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): 4.0653243
• LogD (pH = 7.4): 4.065441
• Log P: 4.0654426
• 摩尔折射率: 119.0118 cm^3
• 极化性: 43.206146 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: 3.91
• LOG S: -5.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2