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

• ChemBase ID: 611929
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: N1(C(=O)c2c[nH]nc2)CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H14ClN3O/c15-13-3-1-2-10(6-13)11-4-5-18(9-11)14(19)12-7-16-17-8-12/h1-3,6-8,11H,4-5,9H2,(H,16,17)
• InChIKey: IOFNOWQQNKMPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0840077
• LogD (pH = 7.4): 2.0828881
• Log P: 2.084041
• Molar Refractivity: 75.5296 cm^3
• Polarizability: 28.088684 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -4.11
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2