N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 402359
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: n1(c(c(cn1)C(NC(=O)c1nc(sc1)SC)C)C)c1cc(F)ccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C17H17FN4OS2/c1-10(20-16(23)15-9-25-17(21-15)24-3)14-8-19-22(11(14)2)13-6-4-5-12(18)7-13/h4-10H,1-3H3,(H,20,23)
• InChIKey: CFWXVRKFDLKYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9737084
• LogD (pH = 7.4): 3.9738011
• Log P: 3.9738023
• 摩尔折射率: 99.8609 cm^3
• 极化性: 37.679417 Å^3
• 极化表面积: 59.81 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: 4.24
• LOG S: -6.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4