N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 728295
• Molecular Formular: C17H14ClN3O3
• Molecular Mass: 343.76436
• Monoisotopic Mass: 343.072369
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)C(=O)c1occc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C17H14ClN3O3/c1-11-9-19-21(10-12-4-2-5-13(18)8-12)16(11)20-17(23)15(22)14-6-3-7-24-14/h2-9H,10H2,1H3,(H,20,23)
• InChIKey: WYXDFFVGHHTRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3440747
• LogD (pH = 7.4): 3.3441198
• Log P: 3.3441262
• Molar Refractivity: 101.5392 cm^3
• Polarizability: 33.58251 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.18
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5