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

• ChemBase ID: 438862
• Molecular Formular: C13H18ClN5O
• Molecular Mass: 295.76792
• Monoisotopic Mass: 295.1199879
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCn1nnc(c1)C1COCC1
• InChI: InChI=1S/C13H18ClN5O/c1-9-13(14)10(2)19(16-9)5-4-18-7-12(15-17-18)11-3-6-20-8-11/h7,11H,3-6,8H2,1-2H3
• InChIKey: ZFJKUIUNWAIMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4479693
• LogD (pH = 7.4): 1.4484951
• Log P: 1.448502
• Molar Refractivity: 99.444 cm^3
• Polarizability: 28.941807 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.59
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4