5-(3-fluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 517131
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H22FN3O3/c1-22(11-16-6-2-3-8-24-16)18(23)17-10-14(20-21-17)12-25-15-7-4-5-13(19)9-15/h4-5,7,9-10,16H,2-3,6,8,11-12H2,1H3,(H,20,21)
• InChIKey: XIEJPUFPBLHXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.085746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.453923
• LogD (pH = 7.4): 2.4530625
• Log P: 2.4539351
• Molar Refractivity: 92.2706 cm^3
• Polarizability: 34.667183 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.4
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6