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

• ChemBase编号: 769804
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C19H16FN5OS/c1-11-23-14(10-27-11)9-25(2)19(26)16-6-18(12-7-21-22-8-12)24-17-4-3-13(20)5-15(16)17/h3-8,10H,9H2,1-2H3,(H,21,22)
• InChIKey: JCZPATJUYLDPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.291732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.49562
• LogD (pH = 7.4): 2.4966385
• Log P: 2.4966571
• 摩尔折射率: 101.2586 cm^3
• 极化性: 40.002964 Å^3
• 极化表面积: 74.77 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: 2.45
• LOG S: -4.07
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4