2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 565420
• Molecular Formular: C14H18N4O5S2
• Molecular Mass: 386.44652
• Monoisotopic Mass: 386.0718617
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N4O5S2/c1-23-7-9-4-8(17-18-9)5-16-25(21,22)14-12(13(19)20)10-2-3-15-6-11(10)24-14/h4,15-16H,2-3,5-7H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PFIGRJORUSMYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}sulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.856022
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.4274206
• LogD (pH = 7.4): -2.528531
• Log P: -2.428197
• Molar Refractivity: 92.1986 cm^3
• Polarizability: 35.70676 Å^3
• Polar Surface Area: 133.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -1.02
• LOG S: -1.15
• Polar Surface Area: 133.41 Å^2
• Rotatable Bonds: 6