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

• ChemBase编号: 670745
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1c(=O)[nH]c(cc1C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C24H28N4O2/c1-14-6-8-17(9-7-14)28-20-12-24(4,5)11-19(18(20)13-25-28)27-23(30)21-15(2)10-16(3)26-22(21)29/h6-10,13,19H,11-12H2,1-5H3,(H,26,29)(H,27,30)
• InChIKey: YEJGJNFOLGZXBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.129861
• LogD (pH = 7.4): 3.129848
• Log P: 3.1299381
• 摩尔折射率: 120.1921 cm^3
• 极化性: 45.34445 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -7.68
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3