4-(pentan-2-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 469353
• Molecular Formular: C12H19N5
• Molecular Mass: 233.31276
• Monoisotopic Mass: 233.16404563
• SMILES: n1nc(cn1CCn1nccc1)C(CCC)C
• Canonical SMILES: CCCC(c1nnn(c1)CCn1cccn1)C
• InChI: InChI=1S/C12H19N5/c1-3-5-11(2)12-10-17(15-14-12)9-8-16-7-4-6-13-16/h4,6-7,10-11H,3,5,8-9H2,1-2H3
• InChIKey: KMLZGGWQDKJRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentan-2-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(pentan-2-yl)-1-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(1-methylbutyl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.513705
• LogD (pH = 7.4): 2.5138388
• Log P: 2.5138407
• Molar Refractivity: 89.3057 cm^3
• Polarizability: 25.317429 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: 2.27
• LOG S: -2.84
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6