3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 693147
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(20-11-15-12-21-23-9-4-3-7-17(15)23)8-10-22-13-14-5-1-2-6-16(14)19(22)25/h1-7,9,12H,8,10-11,13H2,(H,20,24)
• InChIKey: HMNINGCVACPFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(1-oxo-3H-isoindol-2-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.853245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4085481
• LogD (pH = 7.4): 1.4086046
• Log P: 1.4086053
• 摩尔折射率: 105.5198 cm^3
• 极化性: 36.053356 Å^3
• 极化表面积: 66.71 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: 0.53
• LOG S: -2.09
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5