3,6-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 500265
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c(c(c2cn(nc2)CCC)nc2c1cc(cc2)C)C)N1C(CCC1)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC1C)C
• InChI: InChI=1S/C23H28N4O/c1-5-10-26-14-18(13-24-26)22-17(4)21(23(28)27-11-6-7-16(27)3)19-12-15(2)8-9-20(19)25-22/h8-9,12-14,16H,5-7,10-11H2,1-4H3
• InChIKey: IVCPEXJDFQMRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 3,6-dimethyl-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 3,6-dimethyl-4-[(2-methylpyrrolidin-1-yl)carbonyl]-2-(1-propyl-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): 4.6182227
• LogD (pH = 7.4): 4.6183724
• Log P: 4.6183743
• 摩尔折射率: 123.8335 cm^3
• 极化性: 45.051403 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: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4