3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 341922
• Molecular Formular: C17H20FN5O
• Molecular Mass: 329.3720032
• Monoisotopic Mass: 329.16518851
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O)C
• InChI: InChI=1S/C17H20FN5O/c1-10-15(11(2)20-19-10)8-9-16-21-22-17(24)23(16)12(3)13-4-6-14(18)7-5-13/h4-7,12H,8-9H2,1-3H3,(H,19,20)(H,22,24)/t12-/m1/s1
• InChIKey: FFGHGKORXLEGON-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-[(1R)-1-(4-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.236469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.857863
• LogD (pH = 7.4): 2.8609598
• Log P: 2.8615916
• Molar Refractivity: 90.0616 cm^3
• Polarizability: 33.265694 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.76
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5