4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 700663
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(C(c3scc(c3)C#CCO)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1cnn2C1CCN(CC1)C
• InChI: InChI=1S/C19H22N4O2S/c1-22-6-4-14(5-7-22)23-19-16(11-20-23)15(10-18(25)21-19)17-9-13(12-26-17)3-2-8-24/h9,11-12,14-15,24H,4-8,10H2,1H3,(H,21,25)
• InChIKey: IGMVDVKPNGBLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1-(1-methylpiperidin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1-(1-methylpiperidin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• LogD (pH = 5.5): -1.9101969
• LogD (pH = 7.4): -0.19893631
• Log P: 1.1007748
• 摩尔折射率: 111.852 cm^3
• 极化性: 38.20426 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.174384
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.11
• LOG S: -3.12
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2