N-[1-(4-chlorophenyl)cyclobutyl]-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 865282
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: c1(C(=O)NC2(c3ccc(cc3)Cl)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O/c1-2-20-11-12(10-18-20)15(21)19-16(8-3-9-16)13-4-6-14(17)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,21)
• InChIKey: LRPDILLVKKFGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)cyclobutyl]-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)cyclobutyl]-1-ethylpyrazole-4-carboxamide
• Synonyms: N-[1-(4-chlorophenyl)cyclobutyl]-1-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.994637
• LogD (pH = 7.4): 2.9946494
• Log P: 2.99465
• Molar Refractivity: 94.8043 cm^3
• Polarizability: 31.678877 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -3.89
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4