3-tert-butyl-4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 567219
• 分子式: C16H18ClN5OS
• 平均质量: 363.86502
• 单一同位素质量: 363.0920589
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c(nc2n1ccs2)Cl
• Canonical SMILES: O=C1CC(c2c(Cl)nc3n2ccs3)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C16H18ClN5OS/c1-16(2,3)12-10-8(7-9(23)18-14(10)21(4)20-12)11-13(17)19-15-22(11)5-6-24-15/h5-6,8H,7H2,1-4H3,(H,18,23)
• InChIKey: VIXVEBMQORIQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-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: 13.249329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8714716
• LogD (pH = 7.4): 2.8717694
• Log P: 2.8717737
• 摩尔折射率: 118.5551 cm^3
• 极化性: 35.45121 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.21
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2