2-{5-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazol-1-yl}ethan-1-ol

• ChemBase ID: 474737
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c(nc(n1)C)c1cc2ncn(c2cc1)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)c1nc(nn1c1cccc(c1)C)C
• InChI: InChI=1S/C19H19N5O/c1-13-4-3-5-16(10-13)24-19(21-14(2)22-24)15-6-7-18-17(11-15)20-12-23(18)8-9-25/h3-7,10-12,25H,8-9H2,1-2H3
• InChIKey: YBKUDHFPCUBAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.024046
• LogD (pH = 7.4): 3.2246652
• Log P: 3.2281446
• Molar Refractivity: 108.4605 cm^3
• Polarizability: 38.895947 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -4.34
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4