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

• ChemBase编号: 611491
• 分子式: C17H12ClN5OS
• 平均质量: 369.82808
• 单一同位素质量: 369.04510871
• SMILES: c12c(C(c3c(nc4n3ccs4)Cl)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2c(Cl)nc3n2ccs3)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C17H12ClN5OS/c18-15-14(22-6-7-25-17(22)21-15)11-8-13(24)20-16-12(11)9-19-23(16)10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,20,24)
• InChIKey: SJOCBTHXQPNWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.949462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5987306
• LogD (pH = 7.4): 2.5988233
• Log P: 2.5988257
• 摩尔折射率: 109.7195 cm^3
• 极化性: 36.621353 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: 2.87
• LOG S: -4.35
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2