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

• ChemBase ID: 493116
• Molecular Formular: C13H16N4O4S2
• Molecular Mass: 356.42054
• Monoisotopic Mass: 356.06129701
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCn1nccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCn1cccn1
• InChI: InChI=1S/C13H16N4O4S2/c18-12(19)11-9-2-4-14-8-10(9)22-13(11)23(20,21)16-5-7-17-6-1-3-15-17/h1,3,6,14,16H,2,4-5,7-8H2,(H,18,19)
• InChIKey: HCDFGWLJRFPRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8963025
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1038432
• LogD (pH = 7.4): -2.204285
• Log P: -2.1048322
• Molar Refractivity: 95.9686 cm^3
• Polarizability: 33.140385 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.38
• LOG S: -1.47
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5