5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 761509
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1(c(nn(c1C)CC)C)c1c2c(nccc2)ccc1
• Canonical SMILES: CCn1nc(c(c1C)c1cccc2c1cccn2)C
• InChI: InChI=1S/C16H17N3/c1-4-19-12(3)16(11(2)18-19)14-7-5-9-15-13(14)8-6-10-17-15/h5-10H,4H2,1-3H3
• InChIKey: FJWZYKRLKLLIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 5-(1-ethyl-3,5-dimethylpyrazol-4-yl)quinoline
• Synonyms: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8666852
• LogD (pH = 7.4): 2.8933742
• Log P: 2.8937254
• Molar Refractivity: 88.5087 cm^3
• Polarizability: 31.975597 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -3.97
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2