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

• ChemBase编号: 411585
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)COc1ccc(C(=O)C)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H29N3O3/c1-17-5-9-20(10-6-17)29-24-14-26(3,4)13-23(22(24)15-27-29)28-25(31)16-32-21-11-7-19(8-12-21)18(2)30/h5-12,15,23H,13-14,16H2,1-4H3,(H,28,31)
• InChIKey: LXRCIFKMNZJMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9315288
• LogD (pH = 7.4): 3.9316032
• Log P: 3.9316046
• 摩尔折射率: 124.98 cm^3
• 极化性: 48.302776 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: 4.78
• LOG S: -6.52
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6