1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 836954
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(C(=O)CCc2c[nH]nc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C16H18FN3O/c17-14-6-4-13(5-7-14)15-2-1-9-20(15)16(21)8-3-12-10-18-19-11-12/h4-7,10-11,15H,1-3,8-9H2,(H,18,19)
• InChIKey: RPPSGEVAZGLCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• Synonyms: 4-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 79.3098 cm^3
• Polarizability: 29.765953 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.310016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3327532
• LogD (pH = 7.4): 2.332894
• Log P: 2.3328958

供应商提供(Chembridge)

• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 1.09
• LOG S: -3.9