1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 783304
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCn1nccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1cnn(c1)CCc1nc(nn1c1ccc2c(c1)OCCO2)Cn1ncnc1
• InChI: InChI=1S/C18H18N8O2/c1-5-20-24(6-1)7-4-18-22-17(11-25-13-19-12-21-25)23-26(18)14-2-3-15-16(10-14)28-9-8-27-15/h1-3,5-6,10,12-13H,4,7-9,11H2
• InChIKey: AYKNZNVSZTXFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyrazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.96743834
• LogD (pH = 7.4): 0.9678337
• Log P: 0.9678387
• Molar Refractivity: 124.2944 cm^3
• Polarizability: 38.083515 Å^3
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.82
• LOG S: -2.66
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 6