5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-3-propyl-1H-pyrazole

• ChemBase ID: 651120
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O/c1-2-5-13-10-16(20-19-13)17(22)21-9-8-12(11-21)14-6-3-4-7-15(14)18/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,19,20)
• InChIKey: VPIOOMMZQJDYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-3-propyl-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-5-propyl-2H-pyrazole
• Synonyms: 5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-3-propyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2803721
• LogD (pH = 7.4): 3.278706
• Log P: 3.2805169
• Molar Refractivity: 89.2265 cm^3
• Polarizability: 33.52378 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4