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

• ChemBase编号: 673442
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: C1(=O)NC(CC(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H19FN4O2/c1-25(12-14-11-23-26(13-14)16-8-6-15(22)7-9-16)20(27)10-19-17-4-2-3-5-18(17)21(28)24-19/h2-9,11,13,19H,10,12H2,1H3,(H,24,28)
• InChIKey: JBOOVRLMVJBTHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1669242
• LogD (pH = 7.4): 2.1669552
• Log P: 2.1669557
• 摩尔折射率: 103.8482 cm^3
• 极化性: 39.176662 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5