4-[(1S)-1-phenylpropyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 602263
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(c(=O)[nH]nc1CCC)[C@H](c1ccccc1)CC
• Canonical SMILES: CCCc1n[nH]c(=O)n1[C@H](c1ccccc1)CC
• InChI: InChI=1S/C14H19N3O/c1-3-8-13-15-16-14(18)17(13)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1
• InChIKey: ZLNXUGFZDVSLEK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1-phenylpropyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[(1S)-1-phenylpropyl]-5-propyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-[(1S)-1-phenylpropyl]-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5001745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4724886
• LogD (pH = 7.4): 3.472174
• Log P: 3.4724927
• Molar Refractivity: 70.8456 cm^3
• Polarizability: 27.398241 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -4.16
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 5