2-(3-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 519967
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: n1[nH]cc(c1)CCNC(=O)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCCc1c[nH]nc1
• InChI: InChI=1S/C13H14ClN3O/c14-12-3-1-2-10(6-12)7-13(18)15-5-4-11-8-16-17-9-11/h1-3,6,8-9H,4-5,7H2,(H,15,18)(H,16,17)
• InChIKey: HXGHSKCLPOZXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119555
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9489496
• LogD (pH = 7.4): 1.9490887
• Log P: 1.9490906
• Molar Refractivity: 71.9443 cm^3
• Polarizability: 27.17688 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: 1.41
• LOG S: -2.33
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5