N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 849747
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c1-2-16-15(11-21-22-16)18(24)20-12-17(23-9-3-4-10-23)13-5-7-14(19)8-6-13/h5-8,11,17H,2-4,9-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ZMJUZADKTSILKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-ethyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1218324
• LogD (pH = 7.4): 2.7057235
• Log P: 2.9963791
• Molar Refractivity: 97.5866 cm^3
• Polarizability: 36.88407 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6