5-(2-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 572562
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-2-7-17(8-9-17)19-16(22)14-10-12(20-21-14)11-23-15-6-4-3-5-13(15)18/h3-6,10H,2,7-9,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: FWXYJOKRBOFVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.10617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0802274
• LogD (pH = 7.4): 3.0720823
• Log P: 3.0803337
• Molar Refractivity: 85.4926 cm^3
• Polarizability: 32.10689 Å^3
• Polar Surface Area: 67.01 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: 1.97
• LOG S: -3.2
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7