4-(5-acetylthiophen-3-yl)-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 697548
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c12c(n[nH]c2C(C)C)NC(=O)CC1c1cc(sc1)C(=O)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1csc(c1)C(=O)C)C(C)C
• InChI: InChI=1S/C15H17N3O2S/c1-7(2)14-13-10(5-12(20)16-15(13)18-17-14)9-4-11(8(3)19)21-6-9/h4,6-7,10H,5H2,1-3H3,(H2,16,17,18,20)
• InChIKey: VYPSODFMXTVZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophen-3-yl)-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-acetylthiophen-3-yl)-3-isopropyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-acetyl-3-thienyl)-3-isopropyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3936367
• LogD (pH = 7.4): 2.3936365
• Log P: 2.393669
• 摩尔折射率: 84.2684 cm^3
• 极化性: 30.611944 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.44
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3