{2-ethoxy-5-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol

• ChemBase ID: 654623
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)Cc1nnn[nH]1
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C20H20N6O2/c1-2-28-17-9-8-15(10-16(17)12-27)20-19(14-6-4-3-5-7-14)21-13-26(20)11-18-22-24-25-23-18/h3-10,13,27H,2,11-12H2,1H3,(H,22,23,24,25)
• InChIKey: KNKWDJSRJBPHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-ethoxy-5-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol
• IUPAC Traditional name: {2-ethoxy-5-[5-phenyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazol-4-yl]phenyl}methanol
• Synonyms: {2-ethoxy-5-[4-phenyl-1-(1H-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5449634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0619199
• LogD (pH = 7.4): 0.5758201
• Log P: 1.1735936
• Molar Refractivity: 107.9153 cm^3
• Polarizability: 42.268757 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -3.32
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7