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

• ChemBase编号: 595863
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1cnc(cc1)O)(C)C
• Canonical SMILES: Oc1ccc(cn1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-21(2)10-17(24-20(27)14-8-9-19(26)22-12-14)16-13-23-25(18(16)11-21)15-6-4-3-5-7-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,22,26)(H,24,27)
• InChIKey: RBOLZAQIPXNVCQ-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)-6-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-6-hydroxypyridine-3-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-6-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.285943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.270934
• LogD (pH = 7.4): 3.270468
• Log P: 3.2710264
• 摩尔折射率: 104.3819 cm^3
• 极化性: 39.77791 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: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.91
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3