5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 839197
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(n(nc1COCC)C)CCc1c([nH]nc1C)C
• Canonical SMILES: CCOCc1nc(n(n1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N5O/c1-5-19-8-12-14-13(18(4)17-12)7-6-11-9(2)15-16-10(11)3/h5-8H2,1-4H3,(H,15,16)
• InChIKey: OPZLZICACHEPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(ethoxymethyl)-1-methyl-1,2,4-triazole
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.4040748
• Log P: 1.404123
• Molar Refractivity: 87.1541 cm^3
• Polarizability: 27.702639 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.284489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4003189

供应商提供(Chembridge)

• Log P: 1.23
• LOG S: -2.17
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1