N-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase编号: 787176
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-25(15-18-13-20(24-23-18)16-7-3-2-4-8-16)21(27)11-12-26-14-17-9-5-6-10-19(17)22(26)28/h2-10,13H,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: WKHYSBHQYWVXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(1-oxo-3H-isoindol-2-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]propanamide
• 别名: N-methyl-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.087144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3594756
• LogD (pH = 7.4): 2.3596034
• Log P: 2.359605
• 摩尔折射率: 108.8257 cm^3
• 极化性: 42.036247 Å^3
• 极化表面积: 69.3 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: 1.37
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6