2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase编号: 528952
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1nn2c(c1)CNCC2)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N5O2/c1-2-17(23-12-13-5-3-4-6-16(13)19(23)26)18(25)21-10-14-9-15-11-20-7-8-24(15)22-14/h3-6,9,17,20H,2,7-8,10-12H2,1H3,(H,21,25)
• InChIKey: XSSIPTWOMKUOBZ-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-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC传统名: 2-(1-oxo-3H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• 别名: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.312183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5458378
• LogD (pH = 7.4): 0.122489035
• Log P: 0.549099
• 摩尔折射率: 109.4561 cm^3
• 极化性: 37.336777 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5