5-(2-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 393967
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C19H18N6O/c1-14(12-16-8-5-11-26-16)19-18(15-6-3-2-4-7-15)20-13-25(19)10-9-17-21-23-24-22-17/h2-8,11-13H,9-10H2,1H3,(H,21,22,23,24)/b14-12+
• InChIKey: PQLISNJPLBGUMT-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2-{5-[(E)-2-(2-furyl)-1-methylvinyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.3116736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3267899
• LogD (pH = 7.4): 1.472229
• Log P: 2.3735993
• Molar Refractivity: 101.5785 cm^3
• Polarizability: 38.162964 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.92
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6