5-(1-benzyl-1H-pyrazol-4-yl)-3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 519289
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1c(c2cn(nc2)Cc2ccccc2)[nH]nc1COC
• Canonical SMILES: COCc1n[nH]c(n1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-20-10-13-16-14(18-17-13)12-7-15-19(9-12)8-11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17,18)
• InChIKey: RLLBABLAQDXCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-4-yl)-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzylpyrazol-4-yl)-5-(methoxymethyl)-2H-1,2,4-triazole
• Synonyms: 5-(1-benzyl-1H-pyrazol-4-yl)-3-(methoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.678899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0370991
• LogD (pH = 7.4): 1.8626937
• Log P: 2.03991
• Molar Refractivity: 98.6149 cm^3
• Polarizability: 29.065498 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.48
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5