3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 582074
• Molecular Formular: C11H15N5
• Molecular Mass: 217.2703
• Monoisotopic Mass: 217.13274551
• SMILES: n1c([nH]nc1C1CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H15N5/c1-2-9(16-7-3-6-12-16)11-13-10(14-15-11)8-4-5-8/h3,6-9H,2,4-5H2,1H3,(H,13,14,15)
• InChIKey: FKBZISHAUBRPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[1-(pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.727138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1169624
• LogD (pH = 7.4): 2.0980158
• Log P: 2.117425
• Molar Refractivity: 72.804 cm^3
• Polarizability: 22.826551 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: 0.47
• LOG S: -1.19
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4