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

• ChemBase ID: 818860
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C15H19N3O3/c1-3-8-16-15(19)12-9-11(17-18-12)10-21-14-7-5-4-6-13(14)20-2/h4-7,9H,3,8,10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: LXUSTHVZWWHYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-propyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9459543
• LogD (pH = 7.4): 1.9379598
• Log P: 1.9460585
• Molar Refractivity: 80.0376 cm^3
• Polarizability: 30.151545 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.06
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7