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

• ChemBase编号: 577761
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N4O/c1-13-7-8-17-18(21(26)25-9-5-6-14(25)2)10-19(23-20(17)15(13)3)16-11-22-24(4)12-16/h7-8,10-12,14H,5-6,9H2,1-4H3
• InChIKey: YEDIUSBXOHEOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-(1-methylpyrazol-4-yl)-4-(2-methylpyrrolidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[(2-methylpyrrolidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7389266
• LogD (pH = 7.4): 3.7390425
• Log P: 3.739044
• 摩尔折射率: 114.5609 cm^3
• 极化性: 41.359707 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: 3.39
• LOG S: -4.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2