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

• ChemBase ID: 660085
• Molecular Formular: C18H17F3N4
• Molecular Mass: 346.3495896
• Monoisotopic Mass: 346.14053122
• SMILES: n1c(ccn1CCCC(F)(F)F)c1cc(c2nccnc2C)ccc1
• Canonical SMILES: Cc1nccnc1c1cccc(c1)c1ccn(n1)CCCC(F)(F)F
• InChI: InChI=1S/C18H17F3N4/c1-13-17(23-9-8-22-13)15-5-2-4-14(12-15)16-6-11-25(24-16)10-3-7-18(19,20)21/h2,4-6,8-9,11-12H,3,7,10H2,1H3
• InChIKey: DBYOSAOUBHAYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2-methyl-3-{3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2-methyl-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): 3.6772056
• LogD (pH = 7.4): 3.6773415
• Log P: 3.6773431
• Molar Refractivity: 99.4244 cm^3
• Polarizability: 35.368134 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: 3.19
• LOG S: -4.45
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5