4-(2-ethylphenyl)-1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 676772
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c(n(nc1)C)N)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1cnn(c1N)C
• InChI: InChI=1S/C12H15N3/c1-3-9-6-4-5-7-10(9)11-8-14-15(2)12(11)13/h4-8H,3,13H2,1-2H3
• InChIKey: VBKCOAUFLXGVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylphenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2-ethylphenyl)-2-methylpyrazol-3-amine
• Synonyms: 4-(2-ethylphenyl)-1-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2650275
• LogD (pH = 7.4): 2.2666655
• Log P: 2.2666864
• Molar Refractivity: 73.6935 cm^3
• Polarizability: 24.635946 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.09
• LOG S: -2.45
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2