2-methyl-3-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrazine

• ChemBase ID: 645366
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: n1c(ccn1CC=C)c1cc(c2nccnc2C)ccc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1nccnc1C
• InChI: InChI=1S/C17H16N4/c1-3-10-21-11-7-16(20-21)14-5-4-6-15(12-14)17-13(2)18-8-9-19-17/h3-9,11-12H,1,10H2,2H3
• InChIKey: INMSYCGSWZHGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrazine
• IUPAC Traditional name: 2-methyl-3-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}pyrazine
• Synonyms: 2-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]-3-methylpyrazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8945308
• Log P: 2.8945324
• Molar Refractivity: 93.9302 cm^3
• Polarizability: 34.424877 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8944044

供应商提供(Chembridge)

• Log P: 2.97
• LOG S: -3.75
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0