1-acetyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 361697
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C1CCN(C(=O)C)CC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H32N4O3/c1-16(29)27-11-9-17(10-12-27)23(30)26-21-13-24(2,3)14-22-20(21)15-25-28(22)18-5-7-19(31-4)8-6-18/h5-8,15,17,21H,9-14H2,1-4H3,(H,26,30)
• InChIKey: SJKFNZOJCHOYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8994049
• LogD (pH = 7.4): 1.8994801
• Log P: 1.899481
• 摩尔折射率: 120.0346 cm^3
• 极化性: 46.578266 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3