1-(2-hydroxyethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 817408
• 分子式: C16H17N3O6S
• 平均质量: 379.38768
• 单一同位素质量: 379.08380628
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(cs1)OCCO3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1scc2c1OCCO2)C(=O)O
• InChI: InChI=1S/C16H17N3O6S/c20-4-3-19-10-1-2-18(7-9(10)12(17-19)16(22)23)15(21)14-13-11(8-26-14)24-5-6-25-13/h8,20H,1-7H2,(H,22,23)
• InChIKey: NMMCGGYKRRHQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-hydroxyethyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1320028
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4072824
• LogD (pH = 7.4): -3.522634
• Log P: -0.0658953
• 摩尔折射率: 102.7671 cm^3
• 极化性: 34.17735 Å^3
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.37
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 4