5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase ID: 595361
• Molecular Formular: C17H21ClFN3
• Molecular Mass: 321.8201432
• Monoisotopic Mass: 321.14080359
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCC1c1ccc(cc1)F)Cl)C
• InChI: InChI=1S/C17H21ClFN3/c1-3-15-14(17(18)21(2)20-15)11-22-10-4-5-16(22)12-6-8-13(19)9-7-12/h6-9,16H,3-5,10-11H2,1-2H3
• InChIKey: ZTKANPFONPGDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• Synonyms: 5-chloro-3-ethyl-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9873428
• LogD (pH = 7.4): 3.5533102
• Log P: 3.8262036
• Molar Refractivity: 99.5686 cm^3
• Polarizability: 33.65934 Å^3
• Polar Surface Area: 21.06 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: 3.51
• LOG S: -3.54
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4