N-(3-chloro-4-propanamidophenyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 670338
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1cc(c(NC(=O)CC)cc1)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C14H15ClN4O2/c1-3-13(20)17-11-5-4-9(7-10(11)15)16-14(21)12-6-8(2)18-19-12/h4-7H,3H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)
• InChIKey: JWAQGYXQURHQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-propanamidophenyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-propanamidophenyl)-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-chloro-4-(propionylamino)phenyl]-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.567004
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9628388
• LogD (pH = 7.4): 1.9601014
• Log P: 1.9629768
• Molar Refractivity: 84.0426 cm^3
• Polarizability: 30.177996 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.92
• LOG S: -3.08
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4