1-(4-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase ID: 718122
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C1(C(=O)NCCc2c[nH]nc2)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C16H18ClN3O/c17-14-4-2-13(3-5-14)16(7-1-8-16)15(21)18-9-6-12-10-19-20-11-12/h2-5,10-11H,1,6-9H2,(H,18,21)(H,19,20)
• InChIKey: BEXXXHKVERPCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0287929
• LogD (pH = 7.4): 3.028932
• Log P: 3.028934
• Molar Refractivity: 83.8186 cm^3
• Polarizability: 31.964964 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: 2.36
• LOG S: -3.43
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5