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

• ChemBase编号: 490282
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1CC(=O)Nc3c1cccc3)nn2C)C
• InChI: InChI=1S/C21H22N4O3/c1-12(2)28-17-10-6-9-16-19(17)20(24-25(16)3)23-21(27)14-11-18(26)22-15-8-5-4-7-13(14)15/h4-10,12,14H,11H2,1-3H3,(H,22,26)(H,23,24,27)
• InChIKey: WPRUFUGWHQOZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1911335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8305688
• LogD (pH = 7.4): 2.8305056
• Log P: 2.8305724
• 摩尔折射率: 119.8783 cm^3
• 极化性: 41.226807 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4