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

• ChemBase ID: 626248
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CC(Cc1cc([nH]n1)C(=O)NC1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)10-15-11-16(22-21-15)17(23)20-18(8-3-9-18)13-4-6-14(19)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: YZEXUQYXGDTOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.77069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.99752
• LogD (pH = 7.4): 3.9958587
• Log P: 3.9976609
• Molar Refractivity: 93.0852 cm^3
• Polarizability: 35.356426 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -4.56
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5