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

• ChemBase编号: 546538
• 分子式: C16H17F2N3OS
• 平均质量: 337.3874864
• 单一同位素质量: 337.10603962
• SMILES: n1(c2c(cn1)C(NC(=O)CSC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H17F2N3OS/c1-23-9-16(22)20-14-3-2-4-15-13(14)8-19-21(15)12-6-10(17)5-11(18)7-12/h5-8,14H,2-4,9H2,1H3,(H,20,22)
• InChIKey: KHKJYVXDTNUJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.649913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.655464
• LogD (pH = 7.4): 2.6555412
• Log P: 2.6555445
• 摩尔折射率: 87.4632 cm^3
• 极化性: 33.131508 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.33
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3