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

• ChemBase ID: 649288
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: c1(S(=O)(=O)N(Cc2n[nH]c(c2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-8-5-9(17-16-8)7-18(2)24(21,22)14-12(13(19)20)10-3-4-15-6-11(10)23-14/h5,15H,3-4,6-7H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: DXIQVWQOERGRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.90592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.800062
• LogD (pH = 7.4): -1.8885654
• Log P: -1.8012121
• Molar Refractivity: 90.8004 cm^3
• Polarizability: 34.88528 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.18
• LOG S: -2.06
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4