4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline

• ChemBase编号: 517427
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)CC)c1)c(c(cc2)C)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCC(C2)(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O/c1-6-27-13-17(12-24-27)20-11-19(22(28)26-10-9-23(4,5)14-26)18-8-7-15(2)16(3)21(18)25-20/h7-8,11-13H,6,9-10,14H2,1-5H3
• InChIKey: VYYSUZYNXHHIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-ethylpyrazol-4-yl)-7,8-dimethylquinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-7,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.422135
• LogD (pH = 7.4): 4.422249
• Log P: 4.4222507
• 摩尔折射率: 123.7604 cm^3
• 极化性: 45.052486 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3