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

• ChemBase ID: 530329
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1c(ccn1CCn1nccc1)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)CCn1cccn1)C
• InChI: InChI=1S/C20H20N6/c1-15-14-21-16(2)20(23-15)18-6-3-5-17(13-18)19-7-10-26(24-19)12-11-25-9-4-8-22-25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: LWAVZRFZOTWWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5239642
• LogD (pH = 7.4): 2.5242302
• Log P: 2.5242336
• Molar Refractivity: 122.3514 cm^3
• Polarizability: 40.75539 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: 2.77
• LOG S: -4.07
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5