2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-acetamidobenzamide

• ChemBase ID: 672311
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(C(=O)NCCc2c([nH]nc2C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-9-13(10(2)21-20-9)6-7-18-16(23)14-8-12(19-11(3)22)4-5-15(14)17/h4-5,8H,6-7H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: RBYBONAYJBXKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-acetamidobenzamide
• IUPAC Traditional name: 2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-acetamidobenzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236177
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5341737
• LogD (pH = 7.4): 1.5375236
• Log P: 1.537567
• Molar Refractivity: 92.4971 cm^3
• Polarizability: 33.579597 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.61
• LOG S: -2.16
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5