N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 836543
• Molecular Formular: C22H23N5O3S
• Molecular Mass: 437.51472
• Monoisotopic Mass: 437.15216062
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SC
• InChI: InChI=1S/C22H23N5O3S/c1-30-18-10-8-16(9-11-18)27-19(24-25-22(27)31-2)14-23-21(29)15-5-3-6-17(13-15)26-12-4-7-20(26)28/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,23,29)
• InChIKey: NODRIWRDKZADTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1314745
• LogD (pH = 7.4): 2.1314895
• Log P: 2.1314898
• Molar Refractivity: 131.7069 cm^3
• Polarizability: 46.06944 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -6.05
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5