4-{1-benzyl-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 659517
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c(nn(c1CCC1OCCC1)Cc1ccccc1)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CCC1CCCO1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-21(27)17-8-10-18(11-9-17)22-24-20(13-12-19-7-4-14-28-19)26(25-22)15-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H2,23,27)
• InChIKey: UWCBSRYVXHTQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-benzyl-5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{1-benzyl-5-[2-(oxolan-2-yl)ethyl]-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-{1-benzyl-5-[2-(tetrahydrofuran-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4112265
• LogD (pH = 7.4): 3.4113054
• Log P: 3.4113066
• Molar Refractivity: 130.7973 cm^3
• Polarizability: 41.64599 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.44
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7