4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propyl-1H-pyrazole

• ChemBase ID: 482551
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O/c1-3-10-21-12-16(13(2)20-21)18(23)22-11-4-5-17(22)14-6-8-15(19)9-7-14/h6-9,12,17H,3-5,10-11H2,1-2H3
• InChIKey: CRTJEFKRIDGSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propyl-1H-pyrazole
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-3-methyl-1-propylpyrazole
• Synonyms: 4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-methyl-1-propyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.042405
• LogD (pH = 7.4): 3.0425367
• Log P: 3.0425384
• Molar Refractivity: 99.7375 cm^3
• Polarizability: 33.075977 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.39
• LOG S: -3.54
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4