N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 494822
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-12(2)28-13-8-9-16-18(10-13)25(3)24-20(16)23-19(26)11-17-14-6-4-5-7-15(14)21(27)22-17/h4-10,12,17H,11H2,1-3H3,(H,22,27)(H,23,24,26)
• InChIKey: IKHIIRNBGUDDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(6-isopropoxy-1-methylindazol-3-yl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.395424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.664759
• LogD (pH = 7.4): 2.66472
• Log P: 2.6647618
• 摩尔折射率: 118.4944 cm^3
• 极化性: 41.016552 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5