4-chloro-2-propanamido-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide

• ChemBase ID: 470202
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(C(=O)NC(CCn2nccc2)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-3-16(23)21-15-11-13(18)5-6-14(15)17(24)20-12(2)7-10-22-9-4-8-19-22/h4-6,8-9,11-12H,3,7,10H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: RCXBUHZKYYBNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-propanamido-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide
• IUPAC Traditional name: 4-chloro-2-propanamido-N-[4-(pyrazol-1-yl)butan-2-yl]benzamide
• Synonyms: 4-chloro-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9458325
• LogD (pH = 7.4): 2.9459636
• Log P: 2.9459689
• Molar Refractivity: 106.6044 cm^3
• Polarizability: 35.558857 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: 2.79
• LOG S: -4.13
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7