2-[4-(1H-imidazol-1-yl)phenyl]-1-(3-methoxypropyl)-1H-imidazole

• ChemBase ID: 469766
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(n(ccn1)CCCOC)c1ccc(n2cncc2)cc1
• Canonical SMILES: COCCCn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H18N4O/c1-21-12-2-9-19-11-8-18-16(19)14-3-5-15(6-4-14)20-10-7-17-13-20/h3-8,10-11,13H,2,9,12H2,1H3
• InChIKey: RABZFDYGGQFMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-yl)phenyl]-1-(3-methoxypropyl)-1H-imidazole
• IUPAC Traditional name: 2-[4-(imidazol-1-yl)phenyl]-1-(3-methoxypropyl)imidazole
• Synonyms: 2-[4-(1H-imidazol-1-yl)phenyl]-1-(3-methoxypropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73949575
• LogD (pH = 7.4): 1.8182939
• Log P: 1.8793708
• Molar Refractivity: 102.8684 cm^3
• Polarizability: 32.480534 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -2.53
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 6