4-(4-chlorophenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

• ChemBase ID: 575548
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1c(cc([nH]1)CNC(=O)CCCc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(c1)c1ccccc1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3O/c21-17-11-9-15(10-12-17)5-4-8-20(25)22-14-18-13-19(24-23-18)16-6-2-1-3-7-16/h1-3,6-7,9-13H,4-5,8,14H2,(H,22,25)(H,23,24)
• InChIKey: PRBJUONFSIKVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.502514
• LogD (pH = 7.4): 4.5026417
• Log P: 4.5026436
• Molar Refractivity: 101.033 cm^3
• Polarizability: 39.962933 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.97
• LOG S: -5.17
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7