N-cyclohexyl-6-fluoro-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 472281
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N(C2CCCCC2)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H21FN4O/c1-25(15-5-3-2-4-6-15)20(26)17-10-19(13-11-22-23-12-13)24-18-8-7-14(21)9-16(17)18/h7-12,15H,2-6H2,1H3,(H,22,23)
• InChIKey: WMABPIWRNXDMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-fluoro-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-6-fluoro-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-cyclohexyl-6-fluoro-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Log P: 3.708125
• 摩尔折射率: 98.5333 cm^3
• 极化性: 39.357243 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.291787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7080698
• LogD (pH = 7.4): 3.708119

Provided by Chembridge

• Log P: 3.45
• LOG S: -4.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1