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

• ChemBase编号: 733199
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c12n(nc(c1C(c1scc(c1)C#CCO)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(C)nn2c1ccccc1C
• InChI: InChI=1S/C21H19N3O2S/c1-13-6-3-4-8-17(13)24-21-20(14(2)23-24)16(11-19(26)22-21)18-10-15(12-27-18)7-5-9-25/h3-4,6,8,10,12,16,25H,9,11H2,1-2H3,(H,22,26)
• InChIKey: RRNXIOOPXSCAJJ-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]-3-methyl-1-(2-methylphenyl)-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]-3-methyl-1-(2-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-3-methyl-1-(2-methylphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.918962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3765311
• LogD (pH = 7.4): 3.376715
• Log P: 3.3767185
• 摩尔折射率: 105.4919 cm^3
• 极化性: 40.19989 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4