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

• ChemBase ID: 754673
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1(nc(c(c2cn(nc2)CCC(C)C)c1C)C)CC(=O)N
• Canonical SMILES: CC(CCn1ncc(c1)c1c(C)nn(c1C)CC(=O)N)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)5-6-19-8-13(7-17-19)15-11(3)18-20(12(15)4)9-14(16)21/h7-8,10H,5-6,9H2,1-4H3,(H2,16,21)
• InChIKey: NRFVWDZOTWCTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-4-[1-(3-methylbutyl)pyrazol-4-yl]pyrazol-1-yl}acetamide
• Synonyms: 2-[3,5-dimethyl-1'-(3-methylbutyl)-1H,1'H-4,4'-bipyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.681083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0878793
• LogD (pH = 7.4): 1.0890664
• Log P: 1.0890816
• Molar Refractivity: 105.0712 cm^3
• Polarizability: 32.43837 Å^3
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.87
• Polar Surface Area: 78.73 Å^2
• Rotatable Bonds: 6