{2,4,6-trimethyl-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenyl}methanol

• ChemBase ID: 446066
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)c1[nH]c2c(n1)cc(cc2)n1cnnn1)C
• InChI: InChI=1S/C18H18N6O/c1-10-6-11(2)17(12(3)14(10)8-25)18-20-15-5-4-13(7-16(15)21-18)24-9-19-22-23-24/h4-7,9,25H,8H2,1-3H3,(H,20,21)
• InChIKey: BJGMCDUERRHPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,4,6-trimethyl-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenyl}methanol
• IUPAC Traditional name: {2,4,6-trimethyl-3-[5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]phenyl}methanol
• Synonyms: {2,4,6-trimethyl-3-[5-(1H-tetrazol-1-yl)-1H-benzimidazol-2-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.052606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.961782
• LogD (pH = 7.4): 3.0926259
• Log P: 3.094613
• Molar Refractivity: 108.9445 cm^3
• Polarizability: 37.998295 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.06
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3