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

• ChemBase编号: 756570
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1nc(no1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(c2onc(n2)c2ccc(cc2)Cl)c2c(N1)n(C)nc2C(C)C
• InChI: InChI=1S/C18H18ClN5O2/c1-9(2)15-14-12(8-13(25)20-17(14)24(3)22-15)18-21-16(23-26-18)10-4-6-11(19)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,20,25)
• InChIKey: MIDYAWWRHVAZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6358945
• LogD (pH = 7.4): 3.6361742
• Log P: 3.6361783
• 摩尔折射率: 121.0624 cm^3
• 极化性: 37.230362 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3