1-{1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 828250
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: c1(n(nc(n1)C)c1cc2c(OCO2)cc1)C(n1cnc2c1cccc2)C
• Canonical SMILES: Cc1nn(c(n1)C(n1cnc2c1cccc2)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O2/c1-12(23-10-20-15-5-3-4-6-16(15)23)19-21-13(2)22-24(19)14-7-8-17-18(9-14)26-11-25-17/h3-10,12H,11H2,1-2H3
• InChIKey: BCIGJOGZVZOMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[2-(2H-1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• Synonyms: 1-{1-[1-(1,3-benzodioxol-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1952584
• LogD (pH = 7.4): 3.4674137
• Log P: 3.4727614
• Molar Refractivity: 96.2258 cm^3
• Polarizability: 38.257072 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -4.37
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3