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

• ChemBase编号: 321830
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(20)14-6-11(9-22-14)7-17-3-2-12-13(8-17)16-18(4-5-19)15(12)21/h6,9,16,19H,2-5,7-8H2,1H3
• InChIKey: WEYQAMTXOXSBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-acetylthiophen-3-yl)methyl]-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-[(5-acetylthiophen-3-yl)methyl]-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(5-acetyl-3-thienyl)methyl]-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

• 质子供体: 2
• LogD (pH = 5.5): -0.8277215
• LogD (pH = 7.4): -0.30542725
• Log P: -0.2923265
• 摩尔折射率: 96.451 cm^3
• 极化性: 32.156998 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.818446
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.19
• LOG S: -3.02
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4