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

• ChemBase编号: 634361
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c([nH]n(c1=O)CCO)CN(c1nnc(cc1)c1ccccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-11-10-23-18(25)14-8-9-22(12-16(14)21-23)17-7-6-15(19-20-17)13-4-2-1-3-5-13/h1-7,21,24H,8-12H2
• InChIKey: AEEHKPQAPWJACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-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): 0.8332687
• LogD (pH = 7.4): 0.83387476
• Log P: 0.8338825
• 摩尔折射率: 107.8283 cm^3
• 极化性: 36.625767 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.6
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4