2,5-dimethyl-3-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase ID: 478026
• Molecular Formular: C19H19F3N4
• Molecular Mass: 360.3761696
• Monoisotopic Mass: 360.15618129
• SMILES: n1c(ccn1CCCC(F)(F)F)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)CCCC(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4/c1-13-12-23-14(2)18(24-13)16-6-3-5-15(11-16)17-7-10-26(25-17)9-4-8-19(20,21)22/h3,5-7,10-12H,4,8-9H2,1-2H3
• InChIKey: VPZQMRYXEKOZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-{3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2,5-dimethyl-3-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8085716
• LogD (pH = 7.4): 3.8087115
• Log P: 3.8087132
• Molar Refractivity: 104.0159 cm^3
• Polarizability: 37.129234 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -4.98
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5