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

• ChemBase编号: 705366
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CC(CC3)(C)C)c1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)26-13-16(12-23-26)20-11-18(17-7-5-6-8-19(17)24-20)21(27)25-10-9-22(3,4)14-25/h5-8,11-13,15H,9-10,14H2,1-4H3
• InChIKey: MAVPSSJWKGCDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-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)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(1-isopropyl-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): 3.8119159
• LogD (pH = 7.4): 3.811982
• Log P: 3.8119829
• 摩尔折射率: 118.0968 cm^3
• 极化性: 43.369072 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: 3.8
• LOG S: -5.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3