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

• ChemBase ID: 779564
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCn1nccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCCn1cccn1
• InChI: InChI=1S/C14H18N4O4S2/c19-13(20)12-10-3-6-15-9-11(10)23-14(12)24(21,22)17-5-2-8-18-7-1-4-16-18/h1,4,7,15,17H,2-3,5-6,8-9H2,(H,19,20)
• InChIKey: LKGNHNRRIZJQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8977406
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0438874
• LogD (pH = 7.4): -2.1441426
• Log P: -2.0448859
• Molar Refractivity: 100.834 cm^3
• Polarizability: 34.96133 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.16
• LOG S: -1.76
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6