4-(3,3-dimethylpyrrolidine-1-carbonyl)-7-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 860132
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CC(CC3)(C)C)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCC(C1)(C)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H28N4O/c1-15(2)27-13-17(12-24-27)20-11-19(18-7-6-16(3)10-21(18)25-20)22(28)26-9-8-23(4,5)14-26/h6-7,10-13,15H,8-9,14H2,1-5H3
• InChIKey: VXJYXITWIFDGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-7-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(1-isopropylpyrazol-4-yl)-7-methylquinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(1-isopropyl-1H-pyrazol-4-yl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.325288
• LogD (pH = 7.4): 4.3254027
• Log P: 4.325404
• 摩尔折射率: 123.138 cm^3
• 极化性: 45.133415 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: 4.29
• LOG S: -5.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3