1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 343344
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(n(cnc1c1ccccc1)CC(N1CCCC1)c1occc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C22H23N5O/c1-2-7-17(8-3-1)20-21(22-23-10-11-24-22)27(16-25-20)15-18(19-9-6-14-28-19)26-12-4-5-13-26/h1-3,6-11,14,16,18H,4-5,12-13,15H2,(H,23,24)
• InChIKey: QFXRMXIVRMDKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-5-(1H-imidazol-2-yl)-4-phenylimidazole
• Synonyms: 3'-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.024123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3000945
• LogD (pH = 7.4): 1.6586667
• Log P: 3.2067578
• Molar Refractivity: 118.8414 cm^3
• Polarizability: 43.430298 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.56
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 6