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

• ChemBase编号: 642222
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-22-11-15(18(21-22)14-5-3-2-4-6-14)12-23-8-7-16-17(13-23)20-24(9-10-25)19(16)26/h2-6,11,20,25H,7-10,12-13H2,1H3
• InChIKey: IIURHNQCKJDPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)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): -1.2335192
• LogD (pH = 7.4): 0.37762082
• Log P: 0.69808036
• 摩尔折射率: 122.8259 cm^3
• 极化性: 39.205475 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5