3-(1-ethyl-1H-pyrazol-4-yl)-4-(4-methoxy-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 349138
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1c1cnn(c1)CC
• InChI: InChI=1S/C15H17N5O2/c1-4-19-9-11(8-16-19)14-17-18-15(21)20(14)13-6-5-12(22-3)7-10(13)2/h5-9H,4H2,1-3H3,(H,18,21)
• InChIKey: VXTGWLVTPHLXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-4-(4-methoxy-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-ethylpyrazol-4-yl)-4-(4-methoxy-2-methylphenyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-ethyl-1H-pyrazol-4-yl)-4-(4-methoxy-2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.239099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3162735
• LogD (pH = 7.4): 2.3105958
• Log P: 2.3163686
• Molar Refractivity: 93.6668 cm^3
• Polarizability: 30.641638 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.68
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 4