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

• ChemBase编号: 483895
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1ccncc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-15-4-6-17(7-5-15)26-20-13-22(2,3)12-19(18(20)14-24-26)25-21(27)16-8-10-23-11-9-16/h4-11,14,19H,12-13H2,1-3H3,(H,25,27)
• InChIKey: ZPNRGOYSKCRYDY-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]pyridine-4-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]pyridine-4-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.008642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4904234
• LogD (pH = 7.4): 3.493516
• Log P: 3.4935555
• 摩尔折射率: 107.1287 cm^3
• 极化性: 40.941673 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: 4.41
• LOG S: -6.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3