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

• ChemBase ID: 669752
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: n1(C(c2nc(n[nH]2)CC(C)C)C)nc(cc1C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C13H21N5/c1-8(2)6-12-14-13(16-15-12)11(5)18-10(4)7-9(3)17-18/h7-8,11H,6H2,1-5H3,(H,14,15,16)
• InChIKey: XLCKOJMJHXSLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6407206
• LogD (pH = 7.4): 2.6331415
• Log P: 2.6434114
• Molar Refractivity: 84.3985 cm^3
• Polarizability: 27.068993 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -2.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4