1-methyl-N-(2-phenylpropyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 787550
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccccc1)C)C
• InChI: InChI=1S/C17H23N3O/c1-4-8-15-11-16(20(3)19-15)17(21)18-12-13(2)14-9-6-5-7-10-14/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,18,21)
• InChIKey: PXCFYDYDYOWWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-phenylpropyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-(2-phenylpropyl)-5-propylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-(2-phenylpropyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0499125
• LogD (pH = 7.4): 3.050004
• Log P: 3.0500052
• Molar Refractivity: 96.4726 cm^3
• Polarizability: 32.299236 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.41
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6