N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 486125
• 分子式: C18H16F2N4OS2
• 平均质量: 406.4726464
• 单一同位素质量: 406.07335959
• SMILES: n1(c2c(cn1)C(NC(=O)c1nc(sc1)SC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4OS2/c1-26-18-23-14(9-27-18)17(25)22-13-3-2-4-15-11(13)8-21-24(15)16-6-5-10(19)7-12(16)20/h5-9,13H,2-4H2,1H3,(H,22,25)
• InChIKey: LFSSELNNEHEVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2531786
• LogD (pH = 7.4): 4.2532535
• Log P: 4.2532544
• 摩尔折射率: 102.7221 cm^3
• 极化性: 38.53873 Å^3
• 极化表面积: 59.81 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: 4.66
• LOG S: -7.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3