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

• ChemBase编号: 782128
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1oc(Sc3n(cnn3)C)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6O3S/c1-20-10-17-18-16(20)26-14-3-2-11(25-14)8-21-5-4-12-13(9-21)19-22(6-7-23)15(12)24/h2-3,10,19,23H,4-9H2,1H3
• InChIKey: SBIDNWNVUSNXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-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: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.532317
• LogD (pH = 7.4): -0.6355562
• Log P: -0.5955639
• 摩尔折射率: 111.0276 cm^3
• 极化性: 37.014248 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.43
• 极化表面积: 105.11 Å^2
• 可自由旋转的化学键: 6