3-(3-fluorophenyl)-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 471213
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(C(=O)N2CC(CC2)COCCC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-8-24-12-13-6-7-22(11-13)18(23)16-10-20-21-17(16)14-4-3-5-15(19)9-14/h3-5,9-10,13H,2,6-8,11-12H2,1H3,(H,20,21)
• InChIKey: RIVBRJYXGBBIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(3-fluorophenyl)-4-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.554878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6492786
• LogD (pH = 7.4): 2.6490033
• Log P: 2.649305
• Molar Refractivity: 91.4641 cm^3
• Polarizability: 35.277294 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: 1.51
• LOG S: -2.91
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6