2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

• ChemBase ID: 440678
• Molecular Formular: C19H18N4
• Molecular Mass: 302.37302
• Monoisotopic Mass: 302.1531466
• SMILES: n1cn(cc1)Cc1cnc(c2ccc(C(C#N)(C)C)cc2)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(cn1)Cn1cncc1)(C)C
• InChI: InChI=1S/C19H18N4/c1-19(2,13-20)17-6-4-16(5-7-17)18-8-3-15(11-22-18)12-23-10-9-21-14-23/h3-11,14H,12H2,1-2H3
• InChIKey: IQWSRCPVZCIHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• IUPAC Traditional name: 2-{4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• Synonyms: 2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.846442
• LogD (pH = 7.4): 3.3490043
• Log P: 3.4130259
• Molar Refractivity: 90.4918 cm^3
• Polarizability: 35.79928 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -3.21
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 4