6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 640541
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H18FN5OS/c1-12-19(28-11-22-12)5-6-26(2)20(27)16-8-18(13-9-23-24-10-13)25-17-4-3-14(21)7-15(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)
• InChIKey: AGZCZEFFYONISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-pyrazol-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.291888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.844208
• LogD (pH = 7.4): 2.844581
• Log P: 2.8445911
• 摩尔折射率: 106.5811 cm^3
• 极化性: 41.842285 Å^3
• 极化表面积: 74.77 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: 2.31
• LOG S: -4.05
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5