4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 442811
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H21FN4O/c1-12-9-18(17-5-4-15(21)10-19(17)22-12)20(26)24-7-6-16(11-24)25-14(3)8-13(2)23-25/h4-5,8-10,16H,6-7,11H2,1-3H3
• InChIKey: IGTPMULWWQRTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-7-fluoro-2-methylquinoline
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.207769
• LogD (pH = 7.4): 2.2116299
• Log P: 2.2116792
• 摩尔折射率: 108.9592 cm^3
• 极化性: 37.75556 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2