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

• ChemBase ID: 478635
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: c1(n(ncc1)CC)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CCn1nccc1C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C16H22N4O/c1-3-20-15(10-12-18-20)16(21)17-11-7-13-19(2)14-8-5-4-6-9-14/h4-6,8-10,12H,3,7,11,13H2,1-2H3,(H,17,21)
• InChIKey: GLEBXXXAEQMTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4292145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4537896
• LogD (pH = 7.4): 1.717307
• Log P: 1.7219558
• Molar Refractivity: 96.9456 cm^3
• Polarizability: 31.678793 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.58
• LOG S: -2.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7