1-ethyl-N,N-dimethyl-3-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase ID: 645503
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n1c(nn(c1N(C)C)CC)c1c(n2nccc2)cc(cc1)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C16H20N6/c1-5-21-16(20(3)4)18-15(19-21)13-8-7-12(2)11-14(13)22-10-6-9-17-22/h6-11H,5H2,1-4H3
• InChIKey: GKZJMJKKVVLLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7624772
• LogD (pH = 7.4): 3.7626102
• Log P: 3.7626119
• Molar Refractivity: 111.6 cm^3
• Polarizability: 33.799015 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.86
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4