5-(2-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 578565
• Molecular Formular: C16H16FN5O3
• Molecular Mass: 345.3283432
• Monoisotopic Mass: 345.12371762
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1nonc1C
• InChI: InChI=1S/C16H16FN5O3/c1-10-14(21-25-20-10)8-22(2)16(23)13-7-11(18-19-13)9-24-15-6-4-3-5-12(15)17/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: LVBRBTFATZMYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0808325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1169256
• LogD (pH = 7.4): 1.1160554
• Log P: 1.1169379
• Molar Refractivity: 88.4674 cm^3
• Polarizability: 32.07544 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.99
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6