4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-fluoro-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 346667
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c3cn(nc3)C(C)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H25FN4O/c1-14(2)27-12-15(11-24-27)20-10-18(17-9-16(23)5-6-19(17)25-20)21(28)26-8-7-22(3,4)13-26/h5-6,9-12,14H,7-8,13H2,1-4H3
• InChIKey: KHLHVZVBOKDFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-fluoro-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-6-fluoro-2-(1-isopropylpyrazol-4-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-6-fluoro-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): 3.954648
• LogD (pH = 7.4): 3.9546843
• Log P: 3.9546847
• 摩尔折射率: 118.3132 cm^3
• 极化性: 42.96299 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: 3.96
• LOG S: -5.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3