N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 616820
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)NC(CC(=O)N(Cc2cn(nc2)C)CC(C)C)c2c1cccc2
• Canonical SMILES: CC(CN(C(=O)CC1NC(=O)c2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)10-23(12-14-9-20-22(3)11-14)18(24)8-17-15-6-4-5-7-16(15)19(25)21-17/h4-7,9,11,13,17H,8,10,12H2,1-3H3,(H,21,25)
• InChIKey: KSXSPORPUWBRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.242697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.610518
• LogD (pH = 7.4): 1.6105974
• Log P: 1.6105984
• 摩尔折射率: 107.9177 cm^3
• 极化性: 36.53369 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6