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

• ChemBase编号: 769010
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(nn2C)c1cccnc1
• InChI: InChI=1S/C19H16N4O2S/c1-23-19-17(18(22-23)13-5-2-6-20-10-13)14(9-16(25)21-19)15-8-12(11-26-15)4-3-7-24/h2,5-6,8,10-11,14,24H,7,9H2,1H3,(H,21,25)
• InChIKey: OMXXKNYHJMJDLH-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-3-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-3-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-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.136735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8720497
• LogD (pH = 7.4): 1.8891476
• Log P: 1.8893719
• 摩尔折射率: 109.0082 cm^3
• 极化性: 38.225605 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: 0.63
• LOG S: -2.39
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4