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

• ChemBase ID: 862103
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: n1n(ccc1c1cc(c2nccnc2)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C21H18N4O/c1-26-21-8-3-2-5-18(21)15-25-12-9-19(24-25)16-6-4-7-17(13-16)20-14-22-10-11-23-20/h2-14H,15H2,1H3
• InChIKey: FOKUZBPFIQUBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC Traditional name: 2-(3-{1-[(2-methoxyphenyl)methyl]pyrazol-3-yl}phenyl)pyrazine
• Synonyms: 2-{3-[1-(2-methoxybenzyl)-1H-pyrazol-3-yl]phenyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.598608
• LogD (pH = 7.4): 3.598713
• Log P: 3.5987144
• Molar Refractivity: 111.2518 cm^3
• Polarizability: 41.213764 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.84
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5