1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide

• ChemBase ID: 605900
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20ClN3O/c1-11-15(12(2)21-20-11)10-19-16(22)17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: JZDAERNORYZJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0683765
• LogD (pH = 7.4): 3.0711684
• Log P: 3.0712042
• Molar Refractivity: 88.8048 cm^3
• Polarizability: 33.644764 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -4.01
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4