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

• ChemBase编号: 775945
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5O3S/c20-5-3-19-12(21)9-1-2-17(7-10(9)16-19)13(22)11-8-18-4-6-23-14(18)15-11/h4,6,8,16,20H,1-3,5,7H2
• InChIKey: XZAUHABOAAGGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-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): -1.2004359
• LogD (pH = 7.4): -1.2004049
• Log P: -1.2004045
• 摩尔折射率: 106.5698 cm^3
• 极化性: 30.992014 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: 0.23
• LOG S: -3.14
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 3