6-fluoro-N-(oxan-4-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 836470
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c2nc3c(c(C(=O)NC4CCOCC4)c2)cc(cc3)F)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)NC1CCOCC1)F
• InChI: InChI=1S/C21H23FN4O2/c1-2-7-26-13-14(12-23-26)20-11-18(17-10-15(22)3-4-19(17)25-20)21(27)24-16-5-8-28-9-6-16/h3-4,10-13,16H,2,5-9H2,1H3,(H,24,27)
• InChIKey: FDVPVCFZZSYTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(oxan-4-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(oxan-4-yl)-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-(1-propyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.17115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6493318
• LogD (pH = 7.4): 2.6493704
• Log P: 2.649371
• 摩尔折射率: 115.5865 cm^3
• 极化性: 41.805244 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5