2-(2-hydroxyethyl)-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 792923
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C15H17N5O3S/c1-9-12(19-5-7-24-15(19)16-9)14(23)18-3-2-10-11(8-18)17-20(4-6-21)13(10)22/h5,7,17,21H,2-4,6,8H2,1H3
• InChIKey: ABHAWYLGXGTGQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5356996
• LogD (pH = 7.4): -1.5348939
• Log P: -1.5348835
• 摩尔折射率: 111.4108 cm^3
• 极化性: 32.74088 Å^3
• 极化表面积: 90.18 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.55
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 3