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

• ChemBase ID: 658870
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)Cn1nc(c(c1C)C)C
• Canonical SMILES: Cc1nc(n(n1)c1ccc2c(c1)OCCO2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-12(2)20-22(13(11)3)10-18-19-14(4)21-23(18)15-5-6-16-17(9-15)25-8-7-24-16/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: NBKMRQJQZQXIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.360673
• LogD (pH = 7.4): 2.3630214
• Log P: 2.3630514
• Molar Refractivity: 106.801 cm^3
• Polarizability: 36.047153 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.21
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3