1-(2-methylpropyl)-4-(2-phenyl-1,3-thiazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 408451
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(C(c3nc(sc3)c3ccccc3)CC(=O)N2)cnn1CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1NC(=O)CC2c1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4OS/c1-12(2)10-23-18-15(9-20-23)14(8-17(24)22-18)16-11-25-19(21-16)13-6-4-3-5-7-13/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,22,24)
• InChIKey: RMUTWDJLJSITJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.247377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5121405
• LogD (pH = 7.4): 3.512339
• Log P: 3.5123425
• 摩尔折射率: 120.6425 cm^3
• 极化性: 38.054653 Å^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.57