1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 447530
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1cncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)CCn1cncc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N5O2/c1-2-4-17(5-3-1)6-9-21-24-22(10-12-26-13-11-23-15-26)27(25-21)18-7-8-19-20(14-18)29-16-28-19/h1-5,7-8,11,13-15H,6,9-10,12,16H2
• InChIKey: CXEZDROFECVDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-[2-(imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-5-[2-(1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2327251
• LogD (pH = 7.4): 3.8073778
• Log P: 3.882992
• Molar Refractivity: 109.7985 cm^3
• Polarizability: 42.035786 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -5.24
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 7