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

• ChemBase编号: 462174
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: c1(n2ncc(c2)c2nc3c(c(C(=O)N(C)C)c2)cc(cc3)F)nc(c(s1)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1sc(c(n1)C)C)C(=O)N(C)C
• InChI: InChI=1S/C20H18FN5OS/c1-11-12(2)28-20(23-11)26-10-13(9-22-26)18-8-16(19(27)25(3)4)15-7-14(21)5-6-17(15)24-18/h5-10H,1-4H3
• InChIKey: LKPPCFWLDFGNHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8105075
• LogD (pH = 7.4): 3.8107595
• Log P: 3.810763
• 摩尔折射率: 106.5229 cm^3
• 极化性: 41.77669 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3