N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 397526
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C1=CC(=O)CC(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C24H29N3O4/c1-23(2)12-19(26-22(29)21-10-16(28)11-24(3,4)31-21)18-14-25-27(20(18)13-23)15-6-8-17(30-5)9-7-15/h6-10,14,19H,11-13H2,1-5H3,(H,26,29)
• InChIKey: MQMGKDGRWSUPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.124361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.927605
• LogD (pH = 7.4): 2.9276793
• Log P: 2.927681
• 摩尔折射率: 119.4674 cm^3
• 极化性: 45.89526 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.77
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3