N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 568963
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)c1c(=O)cc([nH]c1)C
• Canonical SMILES: CC(Oc1ccc2c(c1)n(Cc1ccccc1)nc2NC(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C24H24N4O3/c1-15(2)31-18-9-10-19-21(12-18)28(14-17-7-5-4-6-8-17)27-23(19)26-24(30)20-13-25-16(3)11-22(20)29/h4-13,15H,14H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: DUXNLATWMPZJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzyl-6-isopropoxyindazol-3-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.105377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.878747
• LogD (pH = 7.4): 3.8786683
• Log P: 3.8787496
• 摩尔折射率: 133.5749 cm^3
• 极化性: 46.28389 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.29
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6