4-ethyl-1-[(3-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 776791
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(c2ccccc2)ccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-26-22(16-18-11-13-24-14-12-18)25-27(23(26)28)17-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-10,15,18,24H,2,11-14,16-17H2,1H3
• InChIKey: KWPDRTLIWAZWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[(3-phenylphenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-[(3-phenylphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-(3-biphenylylmethyl)-4-ethyl-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6766164
• LogD (pH = 7.4): 1.1336087
• Log P: 3.9081795
• Molar Refractivity: 112.4631 cm^3
• Polarizability: 44.71331 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -4.1
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 6