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 ID: 817408
• Molecular Formular: C16H17N3O6S
• Molecular Mass: 379.38768
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1320028
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4072824
• LogD (pH = 7.4): -3.522634
• Log P: -0.0658953
• Molar Refractivity: 102.7671 cm^3
• Polarizability: 34.17735 Å^3
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.11
• LOG S: -3.37
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 4