3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 547724
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(OCCO2)cc1)C(c1nnc([nH]1)C)C
• Canonical SMILES: Cc1nnc([nH]1)C(n1cnc(c1c1ccc2c(c1)OCCO2)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-14(22-24-15(2)25-26-22)27-13-23-20(16-6-4-3-5-7-16)21(27)17-8-9-18-19(12-17)29-11-10-28-18/h3-9,12-14H,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: IHLQUFCVDXHSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylimidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole
• Synonyms: 3-{1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-5-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.74
• LOG S: -4.36
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.3831978
• LogD (pH = 7.4): 2.5984018
• Log P: 2.6024334
• Molar Refractivity: 110.69 cm^3
• Polarizability: 44.255035 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.912661
• H Acceptors: 5
• H Donor: 1