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

• ChemBase编号: 465637
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1c(nccc1)O)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccnc1O
• InChI: InChI=1S/C22H24N4O2/c1-14-6-8-15(9-7-14)26-19-12-22(2,3)11-18(17(19)13-24-26)25-21(28)16-5-4-10-23-20(16)27/h4-10,13,18H,11-12H2,1-3H3,(H,23,27)(H,25,28)
• InChIKey: XFJIGEPIAVHGQS-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]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.0293665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.43434
• LogD (pH = 7.4): 4.4334426
• Log P: 4.434448
• 摩尔折射率: 109.4231 cm^3
• 极化性: 41.543106 Å^3
• 极化表面积: 80.04 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: 3.89
• LOG S: -5.27
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3