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

• ChemBase ID: 688043
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: c1(c2ncnn2CCCC)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCCCn1ncnc1c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C14H23N5/c1-5-7-8-19-14(15-10-16-19)13-9-12(11(3)4)17-18(13)6-2/h9-11H,5-8H2,1-4H3
• InChIKey: IMEOQYCPMWZAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-5-(2-ethyl-5-isopropylpyrazol-3-yl)-1,2,4-triazole
• Synonyms: 1-butyl-5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1426597
• LogD (pH = 7.4): 3.1428149
• Log P: 3.142817
• Molar Refractivity: 110.4331 cm^3
• Polarizability: 29.663826 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.49
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6