3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 352218
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2nc(oc2C)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1n[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-15-19(14-28-13-5-8-20(28)21-25-23(29)27-26-21)24-22(30-15)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H2,25,26,27,29)
• InChIKey: ZYENUVYXOBOIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.385029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1097069
• LogD (pH = 7.4): 3.5175242
• Log P: 3.568787
• Molar Refractivity: 124.0682 cm^3
• Polarizability: 45.3312 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -5.01
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5