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

• ChemBase编号: 765972
• 分子式: C19H17FN4OS
• 平均质量: 368.4278832
• 单一同位素质量: 368.1107104
• SMILES: c12c(n(nc1C1CC1)C)NC(=O)CC2c1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: O=C1CC(c2scc(n2)c2ccc(cc2)F)c2c(N1)n(C)nc2C1CC1
• InChI: InChI=1S/C19H17FN4OS/c1-24-18-16(17(23-24)11-2-3-11)13(8-15(25)22-18)19-21-14(9-26-19)10-4-6-12(20)7-5-10/h4-7,9,11,13H,2-3,8H2,1H3,(H,22,25)
• InChIKey: YSKVSJMBPMWEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3216257
• LogD (pH = 7.4): 3.3219035
• Log P: 3.3219075
• 摩尔折射率: 108.6172 cm^3
• 极化性: 37.59315 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: 2.91
• LOG S: -4.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3