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

• ChemBase ID: 838938
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n1c(ccn1CCn1nc(cc1)C)c1cc(c2nccnc2)ccc1
• Canonical SMILES: Cc1ccn(n1)CCn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C19H18N6/c1-15-5-9-24(22-15)11-12-25-10-6-18(23-25)16-3-2-4-17(13-16)19-14-20-7-8-21-19/h2-10,13-14H,11-12H2,1H3
• InChIKey: RYWUDGYHXXEWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3917024
• LogD (pH = 7.4): 2.392849
• Log P: 2.3928635
• Molar Refractivity: 117.7599 cm^3
• Polarizability: 38.985966 Å^3
• Polar Surface Area: 61.42 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: 2.34
• LOG S: -3.61
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5