5-(3-fluorophenoxymethyl)-N-methyl-N-(pentan-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 620635
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(C(=O)N(C(CC)CC)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)CC
• InChI: InChI=1S/C17H22FN3O2/c1-4-14(5-2)21(3)17(22)16-10-13(19-20-16)11-23-15-8-6-7-12(18)9-15/h6-10,14H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: XQAMBPOQNUUOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.19

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.084144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.409193
• LogD (pH = 7.4): 3.4083295
• Log P: 3.4092052
• Molar Refractivity: 87.6303 cm^3
• Polarizability: 32.82331 Å^3
• Polar Surface Area: 58.22 Å^2