5-(2-fluorophenoxymethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 756756
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)C
• InChI: InChI=1S/C21H22FN3O3/c1-14(16-8-4-6-10-19(16)27-3)25(2)21(26)18-12-15(23-24-18)13-28-20-11-7-5-9-17(20)22/h4-12,14H,13H2,1-3H3,(H,23,24)
• InChIKey: FSLYPDVGCVMURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.574142
• LogD (pH = 7.4): 3.573267
• Log P: 3.5741544
• Molar Refractivity: 104.9095 cm^3
• Polarizability: 39.40264 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -5.46
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6