4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-pyrazole

• ChemBase ID: 351519
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: c1(C(=O)N2CC(c3cc(Cl)ccc3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H18ClN3O/c21-17-8-4-7-15(11-17)16-9-10-24(13-16)20(25)18-12-22-23-19(18)14-5-2-1-3-6-14/h1-8,11-12,16H,9-10,13H2,(H,22,23)
• InChIKey: ZLGVXPZKUBVXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-pyrazole
• Synonyms: 4-{[3-(3-chlorophenyl)-1-pyrrolidinyl]carbonyl}-3-phenyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.117088
• LogD (pH = 7.4): 4.1169486
• Log P: 4.117117
• Molar Refractivity: 100.2938 cm^3
• Polarizability: 39.01964 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.19
• LOG S: -4.49
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3