1-[2-(4-chlorophenyl)propyl]-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase ID: 820623
• Molecular Formular: C17H20ClN5
• Molecular Mass: 329.8272
• Monoisotopic Mass: 329.14072335
• SMILES: c1(c2nnn(c2)CC(c2ccc(cc2)Cl)C)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C(Cn1nnc(c1)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H20ClN5/c1-12(2)23-10-15(8-19-23)17-11-22(21-20-17)9-13(3)14-4-6-16(18)7-5-14/h4-8,10-13H,9H2,1-3H3
• InChIKey: ZBYIDHWEEVEAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.236674
• LogD (pH = 7.4): 4.2367
• Log P: 4.2367005
• Molar Refractivity: 114.7974 cm^3
• Polarizability: 36.292095 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.62
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5