6-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 724346
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: C(=O)(c1c2c(nc(c3c[nH]nc3)c1)ccc(c2)F)N(C(c1nocc1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H16FN5O2/c1-11(16-5-6-27-24-16)25(2)19(26)15-8-18(12-9-21-22-10-12)23-17-4-3-13(20)7-14(15)17/h3-11H,1-2H3,(H,21,22)
• InChIKey: HEVBYRPUJASQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-(1-isoxazol-3-ylethyl)-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.648054
• LogD (pH = 7.4): 2.648103
• Log P: 2.6481092
• 摩尔折射率: 97.5454 cm^3
• 极化性: 38.293858 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4