N-[2-(4-chlorophenyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 531407
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(c1ccc(cc1)Cl)C
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-3-4-14-9-15(20-19-14)16(21)18-10-11(2)12-5-7-13(17)8-6-12/h5-9,11H,3-4,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: JAVWFEBVEWOORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)propyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5302258
• LogD (pH = 7.4): 3.5286813
• Log P: 3.5303738
• Molar Refractivity: 86.0614 cm^3
• Polarizability: 32.40584 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.91
• LOG S: -3.92
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6