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

• ChemBase编号: 843281
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)Cc1ccc(n3nnnc3)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H19N7O3/c25-8-7-23-17(27)14-5-6-22(10-15(14)19-23)16(26)9-12-1-3-13(4-2-12)24-11-18-20-21-24/h1-4,11,19,25H,5-10H2
• InChIKey: SSYROAMXCQKAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{[4-(1H-tetrazol-1-yl)phenyl]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: 15.523904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3886702
• LogD (pH = 7.4): -1.3886701
• Log P: -1.3886701
• 摩尔折射率: 110.4737 cm^3
• 极化性: 36.621986 Å^3
• 极化表面积: 116.48 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: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.9
• 极化表面积: 121.93 Å^2
• 可自由旋转的化学键: 5