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

• ChemBase ID: 510175
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N5O/c1-4-12-7-5-6-8-14(12)21-15(19-20-16(21)22)9-13-10(2)17-18-11(13)3/h5-8H,4,9H2,1-3H3,(H,17,18)(H,20,22)
• InChIKey: KJSVSAYJKKHMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.232732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7460027
• LogD (pH = 7.4): 2.7433245
• Log P: 2.7492216
• Molar Refractivity: 85.6326 cm^3
• Polarizability: 31.713724 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.87
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 4