2-(4-acetylphenoxy)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 541423
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1(c2c(cn1)C(NC(=O)COc1ccc(C(=O)C)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H27N3O3/c1-16-6-4-8-23(17(16)2)28-24-9-5-7-22(21(24)14-26-28)27-25(30)15-31-20-12-10-19(11-13-20)18(3)29/h4,6,8,10-14,22H,5,7,9,15H2,1-3H3,(H,27,30)
• InChIKey: DFGFCKQQBXXWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(4-acetylphenoxy)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.27938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8578794
• LogD (pH = 7.4): 3.8579583
• Log P: 3.8579597
• 摩尔折射率: 120.9975 cm^3
• 极化性: 46.38329 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: 4.19
• LOG S: -6.04
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6