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

• ChemBase ID: 480856
• Molecular Formular: C16H18FN5O
• Molecular Mass: 315.3454232
• Monoisotopic Mass: 315.14953844
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18FN5O/c1-10-13(11(2)19-18-10)9-15-20-21-16(23)22(15)8-7-12-5-3-4-6-14(12)17/h3-6H,7-9H2,1-2H3,(H,18,19)(H,21,23)
• InChIKey: SIWAIATVXRUXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2859435
• LogD (pH = 7.4): 2.2874274
• Log P: 2.2891092
• Molar Refractivity: 85.7968 cm^3
• Polarizability: 31.509218 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: 2.4
• LOG S: -3.55
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5