2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)benzonitrile

• ChemBase ID: 713611
• Molecular Formular: C22H22N4
• Molecular Mass: 342.43688
• Monoisotopic Mass: 342.18444672
• SMILES: n1c(ccn1CCN1CCCC1)c1cc(c2c(C#N)cccc2)ccc1
• Canonical SMILES: N#Cc1ccccc1c1cccc(c1)c1ccn(n1)CCN1CCCC1
• InChI: InChI=1S/C22H22N4/c23-17-20-6-1-2-9-21(20)18-7-5-8-19(16-18)22-10-13-26(24-22)15-14-25-11-3-4-12-25/h1-2,5-10,13,16H,3-4,11-12,14-15H2
• InChIKey: LHDBLHPGSKPWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)benzonitrile
• IUPAC Traditional name: 2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]pyrazol-3-yl}phenyl)benzonitrile
• Synonyms: 3'-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}-2-biphenylcarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0174481
• LogD (pH = 7.4): 2.4072282
• Log P: 4.361945
• Molar Refractivity: 116.1435 cm^3
• Polarizability: 42.79088 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.39
• LOG S: -4.7
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5