2-[(E)-2-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]ethenyl]pyridine

• ChemBase ID: 611393
• Molecular Formular: C19H17N3
• Molecular Mass: 287.35838
• Monoisotopic Mass: 287.14224756
• SMILES: c1(n(c2ccc(/C=C/c3ncccc3)cc2)ccn1)C1CC1
• Canonical SMILES: c1ccc(nc1)/C=C/c1ccc(cc1)n1ccnc1C1CC1
• InChI: InChI=1S/C19H17N3/c1-2-12-20-17(3-1)9-4-15-5-10-18(11-6-15)22-14-13-21-19(22)16-7-8-16/h1-6,9-14,16H,7-8H2/b9-4+
• InChIKey: YOFXPCUPQNOTDO-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]ethenyl]pyridine
• IUPAC Traditional name: 2-[(E)-2-[4-(2-cyclopropylimidazol-1-yl)phenyl]ethenyl]pyridine
• Synonyms: 2-{(E)-2-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]vinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0756028
• LogD (pH = 7.4): 3.9211748
• Log P: 3.995101
• Molar Refractivity: 98.6971 cm^3
• Polarizability: 34.483784 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.25
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4