2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 641444
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(nc(nc1CCCn1nc(cc1C)C)CC(=O)N)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O/c1-13-7-4-5-8-16(13)25-19(21-18(23-25)12-17(20)26)9-6-10-24-15(3)11-14(2)22-24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H2,20,26)
• InChIKey: LZTRVLVTGCGGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{5-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(2-methylphenyl)-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-[5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.836716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.431219
• LogD (pH = 7.4): 2.4343312
• Log P: 2.434371
• Molar Refractivity: 113.4643 cm^3
• Polarizability: 38.466553 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.8
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7