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

• ChemBase编号: 505442
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-18(2,3)16-15-12(9-14(23)19-17(15)21(4)20-16)13-8-11(10-24-13)6-5-7-22/h8,10,12,22H,7,9H2,1-4H3,(H,19,23)
• InChIKey: ZXEYIBNBJWOBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-[4-(3-hydroxyprop-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-tert-butyl-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-[4-(3-hydroxyprop-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: 13.195416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0046442
• LogD (pH = 7.4): 3.0048716
• Log P: 3.0048752
• 摩尔折射率: 104.6948 cm^3
• 极化性: 35.48057 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: 1.66
• LOG S: -3.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4