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

• ChemBase ID: 847481
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C10H15N5O/c1-4-15-9(13-14-10(15)16)5-8-6(2)11-12-7(8)3/h4-5H2,1-3H3,(H,11,12)(H,14,16)
• InChIKey: LJDPUGVOGACFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.112521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4869262
• LogD (pH = 7.4): 0.48926336
• Log P: 0.4900809
• Molar Refractivity: 60.9614 cm^3
• Polarizability: 22.254986 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: 0.69
• LOG S: -1.4
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3