2-[3-(pyrrolidin-1-yl)pyrazin-2-yl]benzonitrile

• ChemBase ID: 731431
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(c(c2c(C#N)cccc2)nccn1)N1CCCC1
• Canonical SMILES: N#Cc1ccccc1c1nccnc1N1CCCC1
• InChI: InChI=1S/C15H14N4/c16-11-12-5-1-2-6-13(12)14-15(18-8-7-17-14)19-9-3-4-10-19/h1-2,5-8H,3-4,9-10H2
• InChIKey: GFULMBBYPFHLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-1-yl)pyrazin-2-yl]benzonitrile
• IUPAC Traditional name: 2-[3-(pyrrolidin-1-yl)pyrazin-2-yl]benzonitrile
• Synonyms: 2-(3-pyrrolidin-1-ylpyrazin-2-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5353088
• LogD (pH = 7.4): 2.5353708
• Log P: 2.5353718
• Molar Refractivity: 74.5131 cm^3
• Polarizability: 29.125355 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.24
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2