methyl 2-(cyclopropylsulfamoyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 853964
• Molecular Formular: C20H26N4O5S2
• Molecular Mass: 466.57424
• Monoisotopic Mass: 466.13446195
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1n(nc(c1)CCC)C)CC2)C(=O)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C20H26N4O5S2/c1-4-5-13-10-15(23(2)21-13)18(25)24-9-8-14-16(11-24)30-20(17(14)19(26)29-3)31(27,28)22-12-6-7-12/h10,12,22H,4-9,11H2,1-3H3
• InChIKey: FEKFGVHEKWVWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclopropylsulfamoyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclopropylsulfamoyl)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(cyclopropylamino)sulfonyl]-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6569157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0348022
• LogD (pH = 7.4): 1.8728414
• Log P: 2.0375614
• Molar Refractivity: 127.7932 cm^3
• Polarizability: 44.937233 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.61
• LOG S: -5.2
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4