1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 731026
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(c2n(ncn2)c2cc3c(OCCO3)cc2)n(nc(c1)C)CCOCC
• Canonical SMILES: CCOCCn1nc(cc1c1ncnn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H21N5O3/c1-3-24-7-6-22-15(10-13(2)21-22)18-19-12-20-23(18)14-4-5-16-17(11-14)26-9-8-25-16/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: HJQMLFLDWNWYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.699311
• LogD (pH = 7.4): 1.6995088
• Log P: 1.6995113
• Molar Refractivity: 118.8173 cm^3
• Polarizability: 37.654366 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.18
• LOG S: -3.65
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 6