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

• ChemBase编号: 741142
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1n2c(nc1C)scc2
• Canonical SMILES: O=C1CC(c2c(C)nc3n2ccs3)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-11-17(24-8-9-26-19(24)20-11)13-10-14(25)21-18-15(13)16(22-23(18)2)12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3,(H,21,25)
• InChIKey: CSAWMKKZQMSFOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2614431
• LogD (pH = 7.4): 2.2808375
• Log P: 2.2810912
• 摩尔折射率: 123.7508 cm^3
• 极化性: 38.833588 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: 2.75
• LOG S: -4.2
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2