methyl 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 317454
• Molecular Formular: C22H23FN4O4S2
• Molecular Mass: 490.5708232
• Monoisotopic Mass: 490.11447546
• SMILES: c1(c(c2c(s1)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O4S2/c1-3-9-25-33(29,30)22-20(21(28)31-2)18-8-10-26(14-19(18)32-22)12-15-11-24-27(13-15)17-6-4-16(23)5-7-17/h3-7,11,13,25H,1,8-10,12,14H2,2H3
• InChIKey: GZXOTUMMDHBFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(allylamino)sulfonyl]-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7019677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2881186
• LogD (pH = 7.4): 3.393719
• Log P: 3.5508356
• Molar Refractivity: 125.3934 cm^3
• Polarizability: 48.493004 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.85
• LOG S: -4.71
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7