6-fluoro-N-(oxan-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 641925
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)NC3CCOCC3)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)NC1CCOCC1
• InChI: InChI=1S/C21H23FN4O2/c1-13(2)26-12-14(11-23-26)20-10-18(17-9-15(22)3-4-19(17)25-20)21(27)24-16-5-7-28-8-6-16/h3-4,9-13,16H,5-8H2,1-2H3,(H,24,27)
• InChIKey: NSLPZUTXTGVRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(oxan-4-yl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-(1-isopropylpyrazol-4-yl)-N-(oxan-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5433865
• LogD (pH = 7.4): 2.5434232
• Log P: 2.5434237
• 摩尔折射率: 115.4813 cm^3
• 极化性: 41.805126 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4