{5-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 774126
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1(c(nc(n1)C)c1cc2nc([nH]c2cc1)CO)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc2c(c1)nc([nH]2)CO)C
• InChI: InChI=1S/C18H17N5O2/c1-11-19-18(23(22-11)15-5-3-4-6-16(15)25-2)12-7-8-13-14(9-12)21-17(10-24)20-13/h3-9,24H,10H2,1-2H3,(H,20,21)
• InChIKey: ZLKMTMSEFWQOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: {5-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3820355
• LogD (pH = 7.4): 2.4233236
• Log P: 2.424029
• Molar Refractivity: 104.8364 cm^3
• Polarizability: 37.86337 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.69
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4