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

• ChemBase编号: 382056
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1c(=O)[nH]c(cc1)c1ccccc1)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C27H26N4O2/c1-27(2)15-23(21-17-28-31(24(21)16-27)19-11-7-4-8-12-19)30-26(33)20-13-14-22(29-25(20)32)18-9-5-3-6-10-18/h3-14,17,23H,15-16H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: PSVUAQAJHWOWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4689019
• LogD (pH = 7.4): 3.4682367
• Log P: 3.4689875
• 摩尔折射率: 130.7329 cm^3
• 极化性: 49.57375 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -8.39
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4