4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 380435
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1(c(nc(n1)c1ccc(C(=O)N)cc1)CN1C(=O)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1c1ccccc1C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H21N5O2/c1-14-5-2-3-6-17(14)26-18(13-25-12-4-7-19(25)27)23-21(24-26)16-10-8-15(9-11-16)20(22)28/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H2,22,28)
• InChIKey: PIGKSBREMZDIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-{1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5500426
• LogD (pH = 7.4): 2.550045
• Log P: 2.5500453
• Molar Refractivity: 118.1607 cm^3
• Polarizability: 41.076633 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.46
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5