2-(2-hydroxyethyl)-6-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 531183
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CSc1cn(c3c1cccc3)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O3S/c1-21-11-17(14-4-2-3-5-16(14)21)27-12-18(25)22-7-6-13-15(10-22)20-23(8-9-24)19(13)26/h2-5,11,20,24H,6-10,12H2,1H3
• InChIKey: QPWGIOFINULORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053461894
• LogD (pH = 7.4): 0.05346195
• Log P: 0.053461954
• 摩尔折射率: 117.2055 cm^3
• 极化性: 41.23485 Å^3
• 极化表面积: 77.81 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: 2
• Log P: 1.58
• LOG S: -3.37
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 5