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

• ChemBase ID: 515207
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(nc(cnc1C)C)c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C15H14N4/c1-10-9-16-11(2)15(18-10)13-5-3-4-12(8-13)14-6-7-17-19-14/h3-9H,1-2H3,(H,17,19)
• InChIKey: UBNKPKFQPZEBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.962116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7049387
• LogD (pH = 7.4): 1.7051135
• Log P: 1.7051275
• Molar Refractivity: 74.3925 cm^3
• Polarizability: 30.870094 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.32
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2