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

• ChemBase编号: 761040
• 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(Cc1cn(nc1)c1cc(ccc1)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-3-2-4-16(9-14)24-12-15(10-20-24)11-22-6-5-17-18(13-22)21-23(7-8-25)19(17)26/h2-4,9-10,12,21,25H,5-8,11,13H2,1H3
• InChIKey: QTYIKNYYAUAUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{[1-(3-methylphenyl)-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-(3-methylphenyl)pyrazol-4-yl]methyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-{[1-(3-methylphenyl)-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): -0.45704925
• LogD (pH = 7.4): 0.7442961
• Log P: 0.8363845
• 摩尔折射率: 112.5612 cm^3
• 极化性: 38.530777 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: 1.51
• LOG S: -3.07
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5