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

• ChemBase编号: 779513
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)COc1ccc(C(=O)C)cc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H27N3O3/c1-17(29)18-9-11-20(12-10-18)31-16-24(30)27-22-13-25(2,3)14-23-21(22)15-26-28(23)19-7-5-4-6-8-19/h4-12,15,22H,13-14,16H2,1-3H3,(H,27,30)
• InChIKey: IIAYRBPCTJBTIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4181073
• LogD (pH = 7.4): 3.4181817
• Log P: 3.4181833
• 摩尔折射率: 119.9388 cm^3
• 极化性: 46.53952 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: 4.28
• LOG S: -5.95
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6