2-(4-acetylphenoxy)-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 784716
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)COc1ccc(C(=O)C)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H26FN3O3/c1-16(30)17-4-10-20(11-5-17)32-15-24(31)28-22-12-25(2,3)13-23-21(22)14-27-29(23)19-8-6-18(26)7-9-19/h4-11,14,22H,12-13,15H2,1-3H3,(H,28,31)
• InChIKey: HNVNNNQYQIQRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.609153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5608091
• LogD (pH = 7.4): 3.5608819
• Log P: 3.5608852
• 摩尔折射率: 120.1552 cm^3
• 极化性: 46.195637 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.32
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6