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

• ChemBase编号: 487977
• 分子式: C21H17N5OS
• 平均质量: 387.45758
• 单一同位素质量: 387.11538119
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc(sc1)c1ccccc1
• Canonical SMILES: O=C1CC(c2csc(n2)c2ccccc2)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C21H17N5OS/c1-26-20-18(19(25-26)15-9-5-6-10-22-15)14(11-17(27)24-20)16-12-28-21(23-16)13-7-3-2-4-8-13/h2-10,12,14H,11H2,1H3,(H,24,27)
• InChIKey: DMSXHCMJNLKRKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4691265
• LogD (pH = 7.4): 3.46929
• Log P: 3.4692926
• 摩尔折射率: 129.1336 cm^3
• 极化性: 42.593834 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3