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

• ChemBase ID: 560169
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H20N4O4S2/c1-19-9-10(7-17-19)3-2-5-18-25(22,23)15-13(14(20)21)11-4-6-16-8-12(11)24-15/h7,9,16,18H,2-6,8H2,1H3,(H,20,21)
• InChIKey: OMTNPBMKNJRUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.884657
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.447833
• LogD (pH = 7.4): -1.5481145
• Log P: -1.4487618
• Molar Refractivity: 105.8482 cm^3
• Polarizability: 36.707233 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: -0.06
• LOG S: -1.95
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6