2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 703798
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1cc(n2nccc2)ccc1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H22N4O2/c1-2-20(25-15-17-8-3-4-10-19(17)22(25)28)21(27)23-14-16-7-5-9-18(13-16)26-12-6-11-24-26/h3-13,20H,2,14-15H2,1H3,(H,23,27)
• InChIKey: NODXZQXDXAHUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 2-(1-oxo-3H-isoindol-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.800993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8187034
• LogD (pH = 7.4): 2.81876
• Log P: 2.8187606
• 摩尔折射率: 108.2801 cm^3
• 极化性: 41.35147 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: 1.82
• LOG S: -3.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6