1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 633931
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(nn(c1=O)Cc1nc(oc1)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1occ(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H21N5O2/c1-13-20-15(12-25-13)11-22-18(24)23(16-7-3-2-4-8-16)17(21-22)14-6-5-9-19-10-14/h2-4,7-8,12,14,19H,5-6,9-11H2,1H3
• InChIKey: PNUOYFUTCBWYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 2-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.4597257
• LogD (pH = 7.4): -0.20811552
• Log P: 1.6758386
• Molar Refractivity: 92.2547 cm^3
• Polarizability: 35.53651 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.29
• LOG S: -2.74
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1