6-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 663923
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1cc(C(N(C)C)C)ccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(21(2)3)16-6-4-5-15(11-16)12-22-8-7-17-18(13-22)20-23(9-10-24)19(17)25/h4-6,11,14,20,24H,7-10,12-13H2,1-3H3
• InChIKey: ZOVHEDTZFVREHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-({3-[1-(dimethylamino)ethyl]phenyl}methyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-{3-[1-(dimethylamino)ethyl]benzyl}-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.429087
• LogD (pH = 7.4): -1.4220419
• Log P: 0.5951164
• 摩尔折射率: 112.1198 cm^3
• 极化性: 38.578266 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.79
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 6