methyl 2-[(butan-2-yl)sulfamoyl]-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 325479
• Molecular Formular: C19H26N4O5S2
• Molecular Mass: 454.56354
• Monoisotopic Mass: 454.13446195
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H26N4O5S2/c1-6-11(2)21-30(26,27)19-16(18(25)28-5)13-7-8-23(10-15(13)29-19)17(24)14-9-12(3)20-22(14)4/h9,11,21H,6-8,10H2,1-5H3
• InChIKey: DZPTVPPKYJSFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(butan-2-yl)sulfamoyl]-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2,5-dimethylpyrazole-3-carbonyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(sec-butylamino)sulfonyl]-6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.657814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7200134
• LogD (pH = 7.4): 1.5583438
• Log P: 1.7227978
• Molar Refractivity: 125.0455 cm^3
• Polarizability: 43.821407 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.56
• LOG S: -4.75
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4