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

• ChemBase编号: 470046
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: n1(c2c(cn1)C(NC(=O)C(C)(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H21F2N3O/c1-18(2,3)17(24)22-15-5-4-6-16-14(15)10-21-23(16)13-8-11(19)7-12(20)9-13/h7-10,15H,4-6H2,1-3H3,(H,22,24)
• InChIKey: JTCSNNZTTGXHGZ-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]-2,2-dimethylpropanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.02427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8414257
• LogD (pH = 7.4): 3.8415043
• Log P: 3.8415062
• 摩尔折射率: 88.6854 cm^3
• 极化性: 33.7257 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3