6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 374671
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c3cn(nc3)CCC)c1)ccc(c2)F
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC1)F
• InChI: InChI=1S/C20H21FN4O/c1-2-7-25-13-14(12-22-25)19-11-17(20(26)24-8-3-4-9-24)16-10-15(21)5-6-18(16)23-19/h5-6,10-13H,2-4,7-9H2,1H3
• InChIKey: ORBOGHQOIYVENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 6-fluoro-2-(1-propylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3176198
• LogD (pH = 7.4): 3.317658
• Log P: 3.3176584
• 摩尔折射率: 109.5487 cm^3
• 极化性: 39.275517 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4