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

• ChemBase编号: 459718
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cc(Cn3nccc3)ccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O3/c25-10-9-24-19(27)16-5-8-22(13-17(16)21-24)18(26)15-4-1-3-14(11-15)12-23-7-2-6-20-23/h1-4,6-7,11,21,25H,5,8-10,12-13H2
• InChIKey: OHJONMWKOWKLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[3-(pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): -0.25404996
• LogD (pH = 7.4): -0.25392812
• Log P: -0.25392658
• 摩尔折射率: 123.0034 cm^3
• 极化性: 37.365185 Å^3
• 极化表面积: 90.7 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: -0.69
• LOG S: -2.6
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 5