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

• ChemBase编号: 554089
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1CC(c2ccc(s2)C#CC(O)(C)C)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C19H21N3O2S/c1-19(2,24)9-8-12-6-7-14(25-12)13-10-15(23)20-18-16(13)17(11-4-5-11)21-22(18)3/h6-7,11,13,24H,4-5,10H2,1-3H3,(H,20,23)
• InChIKey: HLPCAMAFYJSKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclopropyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.110186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8144648
• LogD (pH = 7.4): 2.814722
• Log P: 2.814726
• 摩尔折射率: 107.2327 cm^3
• 极化性: 36.606434 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: 1.49
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4