7-fluoro-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-propylquinoline-4-carboxamide

• ChemBase编号: 627454
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(CCC)C)c1)ccc(c2)F
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1ccc(c2)F)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C20H23FN4O/c1-5-8-24(4)20(26)17-10-18(14-11-22-25(12-14)13(2)3)23-19-9-15(21)6-7-16(17)19/h6-7,9-13H,5,8H2,1-4H3
• InChIKey: VAGMWCBKFWEPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-N-propylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-(1-isopropylpyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide
• 别名: 7-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6852014
• LogD (pH = 7.4): 3.6852434
• Log P: 3.6852438
• 摩尔折射率: 111.1751 cm^3
• 极化性: 40.00798 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5