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

• ChemBase编号: 838788
• 分子式: C17H15F2N3O
• 平均质量: 315.3173064
• 单一同位素质量: 315.11831856
• SMILES: n1(c2c(cn1)C(NC(=O)C#CC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CC#CC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H15F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h7-10,15H,3,5-6H2,1H3,(H,21,23)
• InChIKey: GNNVPHCUBTUTIV-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]but-2-ynamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-butynamide

理论计算性质

JChem

• Acid pKa: 12.407439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.283635
• LogD (pH = 7.4): 3.2837105
• Log P: 3.2837152
• 摩尔折射率: 83.6241 cm^3
• 极化性: 30.810266 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.86
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3