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

• ChemBase编号: 477924
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: c1(C2c3c(NC(=O)C2)n[nH]c3)sc2c(c1C)cccc2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C15H13N3OS/c1-8-9-4-2-3-5-12(9)20-14(8)10-6-13(19)17-15-11(10)7-16-18-15/h2-5,7,10H,6H2,1H3,(H2,16,17,18,19)
• InChIKey: QNKNDVZIDWVIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-benzothiophen-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-methyl-1-benzothiophen-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-methyl-1-benzothien-2-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.506662
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3579555
• LogD (pH = 7.4): 3.3579366
• Log P: 3.357969
• 摩尔折射率: 81.0728 cm^3
• 极化性: 30.639051 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.01
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1