1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 860043
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1[C@H](COC1)OCC)c1n(cnc1)CC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-3-23-13-21-10-16(23)20-19(15-8-6-5-7-9-15)22-14-24(20)17-11-25-12-18(17)26-4-2/h5-10,13-14,17-18H,3-4,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: XYJMAILZEZVSNN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(3-ethylimidazol-4-yl)-4-phenylimidazole
• Synonyms: 3-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8252606
• LogD (pH = 7.4): 2.2565737
• Log P: 2.2716353
• Molar Refractivity: 100.372 cm^3
• Polarizability: 41.100773 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.96
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 6