N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-acetamidopropanamide

• ChemBase ID: 658094
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CCNC(=O)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)CCNC(=O)C
• InChI: InChI=1S/C15H17ClN4O2/c1-11(21)17-7-6-15(22)19-14-5-8-18-20(14)10-12-3-2-4-13(16)9-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,21)(H,19,22)
• InChIKey: JTRVITTULYDLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-acetamidopropanamide
• Synonyms: 3-(acetylamino)-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.81
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.49

JChem

• Molar Refractivity: 95.998 cm^3
• Polarizability: 32.019386 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.47747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1882819
• LogD (pH = 7.4): 1.1883533
• Log P: 1.1883545