3-[(4-chloro-1-methyl-1H-pyrazol-3-yl)formamido]-N-phenylpropanamide

• ChemBase ID: 535560
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C14H15ClN4O2/c1-19-9-11(15)13(18-19)14(21)16-8-7-12(20)17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: JYCHLXUUVHNRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-1-methyl-1H-pyrazol-3-yl)formamido]-N-phenylpropanamide
• IUPAC Traditional name: 3-[(4-chloro-1-methylpyrazol-3-yl)formamido]-N-phenylpropanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6146145
• LogD (pH = 7.4): 1.6145757
• Log P: 1.6146152
• Molar Refractivity: 92.4306 cm^3
• Polarizability: 30.035503 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.31
• LOG S: -3.01
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5