1-ethyl-3-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

• ChemBase ID: 602184
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: c1(c(nn(c1)CC)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCn1nc(c(c1)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C15H16N4/c1-3-18-11-15(12(2)17-18)13-5-7-14(8-6-13)19-10-4-9-16-19/h4-11H,3H2,1-2H3
• InChIKey: BWESQOYHKIVDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-3-methyl-4-[4-(pyrazol-1-yl)phenyl]pyrazole
• Synonyms: 1-ethyl-3-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6217363
• LogD (pH = 7.4): 2.6223204
• Log P: 2.6223278
• Molar Refractivity: 87.7994 cm^3
• Polarizability: 30.58985 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.01
• LOG S: -3.61
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3