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

• ChemBase编号: 584920
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H25N3O4/c22-9-8-21-18(23)14-6-7-20(12-15(14)19-21)11-13-4-5-17(25-13)16-3-1-2-10-24-16/h4-5,16,19,22H,1-3,6-12H2
• InChIKey: DBGNBLAGZUHYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2090168
• LogD (pH = 7.4): -0.0735566
• Log P: 0.0033022957
• 摩尔折射率: 104.806 cm^3
• 极化性: 35.768166 Å^3
• 极化表面积: 78.18 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.45
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5