3-acetyl-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 334729
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C16H20N4O2/c1-12(21)14-11-15(19-18-14)16(22)17-9-6-10-20(2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: JIXMJNUCXYQSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{3-[methyl(phenyl)amino]propyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8689137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9150451
• LogD (pH = 7.4): 1.0565581
• Log P: 1.1849697
• Molar Refractivity: 87.0118 cm^3
• Polarizability: 31.834574 Å^3
• Polar Surface Area: 78.09 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: 0.39
• LOG S: -1.72
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7