N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-difluorobenzamide

• ChemBase编号: 680396
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1c(F)cccc1F)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N3O/c1-14-7-9-15(10-8-14)28-20-12-23(2,3)11-19(16(20)13-26-28)27-22(29)21-17(24)5-4-6-18(21)25/h4-10,13,19H,11-12H2,1-3H3,(H,27,29)
• InChIKey: RYHLWQCOMMMIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-difluorobenzamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2,6-difluorobenzamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,6-difluorobenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -7.53
• 极化表面积: 46.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.723943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.996556
• LogD (pH = 7.4): 4.9966125
• Log P: 4.9966316
• 摩尔折射率: 109.7184 cm^3
• 极化性: 41.15058 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3