5-(3-fluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 696078
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CC(CC1)CC(C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)8-14-6-7-23(11-14)19(24)18-10-16(21-22-18)12-25-17-5-3-4-15(20)9-17/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: ZPKZMAHNRZQIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)-5-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-2H-pyrazole
• Synonyms: 5-[(3-fluorophenoxy)methyl]-3-[(3-isobutylpyrrolidin-1-yl)carbonyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5376918
• LogD (pH = 7.4): 3.5368276
• Log P: 3.5377042
• Molar Refractivity: 95.1781 cm^3
• Polarizability: 35.77317 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.73
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6