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

• ChemBase ID: 383656
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: c1(S(=O)(=O)N(Cc2c(n(nc2)C)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-10(6-17-19(9)3)8-18(2)25(22,23)15-13(14(20)21)11-4-5-16-7-12(11)24-15/h6,16H,4-5,7-8H2,1-3H3,(H,20,21)
• InChIKey: CWCQABDIMQPUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9353786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7579362
• LogD (pH = 7.4): -1.8463213
• Log P: -1.7592545
• Molar Refractivity: 106.5386 cm^3
• Polarizability: 36.63136 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.03
• LOG S: -2.03
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4