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

• ChemBase ID: 561091
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C19H21N5O2/c1-2-17-20-7-8-23(17)12-18-21-19(13-3-4-13)22-24(18)14-5-6-15-16(11-14)26-10-9-25-15/h5-8,11,13H,2-4,9-10,12H2,1H3
• InChIKey: GAYKPRKUYDQWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7484802
• LogD (pH = 7.4): 2.6320705
• Log P: 2.8150957
• Molar Refractivity: 97.4335 cm^3
• Polarizability: 37.323936 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.15
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 5