N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-acetamidobutanamide

• ChemBase ID: 822230
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)CCCNC(=O)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)CCCNC(=O)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12-10-20-22(11-14-6-3-4-7-15(14)18)17(12)21-16(24)8-5-9-19-13(2)23/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: BEKGQRZPRXHQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-acetamidobutanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-4-acetamidobutanamide
• Synonyms: 4-(acetylamino)-N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9903762
• LogD (pH = 7.4): 1.9904363
• Log P: 1.9904372
• Molar Refractivity: 105.7942 cm^3
• Polarizability: 35.614468 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.92
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7