4-{1-[4-(furan-2-yl)butan-2-yl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 409347
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(n(ccn1)C(CCc1occc1)C)c1ccncc1
• Canonical SMILES: CC(n1ccnc1c1ccncc1)CCc1ccco1
• InChI: InChI=1S/C16H17N3O/c1-13(4-5-15-3-2-12-20-15)19-11-10-18-16(19)14-6-8-17-9-7-14/h2-3,6-13H,4-5H2,1H3
• InChIKey: GJOWPWVSISGHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(furan-2-yl)butan-2-yl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[4-(furan-2-yl)butan-2-yl]imidazol-2-yl}pyridine
• Synonyms: 4-{1-[3-(2-furyl)-1-methylpropyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0997796
• LogD (pH = 7.4): 2.6463034
• Log P: 2.664167
• Molar Refractivity: 87.7865 cm^3
• Polarizability: 30.181667 Å^3
• Polar Surface Area: 43.85 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: 2.37
• LOG S: -3.17
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5