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

• ChemBase编号: 864802
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(=O)[nH]c(cc1)c1ccccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C27H26N4O2/c1-17-8-6-12-24(18(17)2)31-25-13-7-11-23(21(25)16-28-31)30-27(33)20-14-15-22(29-26(20)32)19-9-4-3-5-10-19/h3-6,8-10,12,14-16,23H,7,11,13H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: PKDBJSKQVZGMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-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: 10.109887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.908674
• LogD (pH = 7.4): 3.9080133
• Log P: 3.908764
• 摩尔折射率: 131.7916 cm^3
• 极化性: 49.41601 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: 4.54
• LOG S: -8.38
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4