2-(2-hydroxyethyl)-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 686808
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cc(n[nH]1)c1n(ccc1)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H20N6O3/c1-21-5-2-3-15(21)12-9-13(19-18-12)17(26)22-6-4-11-14(10-22)20-23(7-8-24)16(11)25/h2-3,5,9,20,24H,4,6-8,10H2,1H3,(H,18,19)
• InChIKey: KZPXXMZCBNWJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 9.341806
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9255093
• LogD (pH = 7.4): -0.93025386
• Log P: -0.9254376
• 摩尔折射率: 107.3495 cm^3
• 极化性: 36.42349 Å^3
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.3
• LOG S: -2.0
• 极化表面积: 111.94 Å^2
• 可自由旋转的化学键: 4