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

• ChemBase编号: 581422
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1sc(nc1)c1c(C)cccc1
• Canonical SMILES: O=C1CC(c2cnc(s2)c2ccccc2C)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C20H20N4OS/c1-11-5-3-4-6-13(11)20-21-10-15(26-20)14-9-16(25)22-19-17(14)18(12-7-8-12)23-24(19)2/h3-6,10,12,14H,7-9H2,1-2H3,(H,22,25)
• InChIKey: XLTDQHKMNAIBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.257771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6946507
• LogD (pH = 7.4): 3.695176
• Log P: 3.6951833
• 摩尔折射率: 124.1892 cm^3
• 极化性: 39.012585 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3