N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 412566
• 分子式: C19H15FN4OS2
• 平均质量: 398.4770032
• 单一同位素质量: 398.06713134
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C19H15FN4OS2/c1-23(19(25)16-12-27-18(22-16)17-3-2-8-26-17)10-13-9-21-24(11-13)15-6-4-14(20)5-7-15/h2-9,11-12H,10H2,1H3
• InChIKey: DZVRJQGXAOIEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0707617
• LogD (pH = 7.4): 4.0707927
• Log P: 4.070793
• 摩尔折射率: 114.9484 cm^3
• 极化性: 39.940166 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5