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

• ChemBase ID: 847074
• Molecular Formular: C15H20N4O4S2
• Molecular Mass: 384.4737
• Monoisotopic Mass: 384.09259714
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-5-17-19(8-9)10(2)6-18-25(22,23)15-13(14(20)21)11-3-4-16-7-12(11)24-15/h5,8,10,16,18H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: UZYDYUNRVFWCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.888473
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1738275
• LogD (pH = 7.4): -1.2743202
• Log P: -1.1747743
• Molar Refractivity: 105.4286 cm^3
• Polarizability: 36.71118 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: 0.43
• LOG S: -2.37
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 5