methyl 3-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 709609
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-24-18(23)7-9-22-12-14(10-20-22)11-21-8-6-15(13-21)16-4-2-3-5-17(16)19/h2-5,10,12,15H,6-9,11,13H2,1H3
• InChIKey: ABBGUXXFAXESME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.548996
• LogD (pH = 7.4): 1.215006
• Log P: 2.250669
• Molar Refractivity: 101.3812 cm^3
• Polarizability: 34.460224 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.16
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7