4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrazole

• ChemBase ID: 789839
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: c1(cn(nc1)CC)CN1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3/c1-2-20-11-13(9-18-20)10-19-7-6-15(12-19)14-4-3-5-16(17)8-14/h3-5,8-9,11,15H,2,6-7,10,12H2,1H3
• InChIKey: UMWOUEJUOAOCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethylpyrazole
• Synonyms: 4-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5573186
• LogD (pH = 7.4): 2.3314085
• Log P: 3.2079296
• Molar Refractivity: 95.1651 cm^3
• Polarizability: 32.1165 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: 2.63
• LOG S: -2.55
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4