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

• ChemBase编号: 537792
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1cnc(cc1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H26N4O/c1-15-5-9-18(10-6-15)27-21-12-23(3,4)11-20(19(21)14-25-27)26-22(28)17-8-7-16(2)24-13-17/h5-10,13-14,20H,11-12H2,1-4H3,(H,26,28)
• InChIKey: HZMNQHIRUKPTKZ-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]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-6-methylpyridine-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.121864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5955625
• LogD (pH = 7.4): 3.6245425
• Log P: 3.6249256
• 摩尔折射率: 111.7202 cm^3
• 极化性: 42.708733 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 4.91
• LOG S: -7.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3