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

• ChemBase编号: 554846
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C19H16N4O2S/c1-23-19-17(18(22-23)14-6-2-3-7-20-14)13(10-16(25)21-19)15-9-12(11-26-15)5-4-8-24/h2-3,6-7,9,11,13,24H,8,10H2,1H3,(H,21,25)
• InChIKey: QXHCPRBYSAIYAU-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-methyl-3-(pyridin-2-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-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.108341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2752073
• LogD (pH = 7.4): 2.275221
• Log P: 2.275222
• 摩尔折射率: 108.6362 cm^3
• 极化性: 38.231716 Å^3
• 极化表面积: 80.04 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: 0.84
• LOG S: -2.57
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4