4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoic acid

• ChemBase ID: 340417
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccc(cc1)C(=O)O)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-3-16-15(17(19)21(2)20-16)12-22-8-10-23(11-9-22)14-6-4-13(5-7-14)18(24)25/h4-7H,3,8-12H2,1-2H3,(H,24,25)
• InChIKey: GNZCEHLAXWGXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoic acid
• IUPAC Traditional name: 4-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}benzoic acid
• Synonyms: 4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5390735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.804258
• LogD (pH = 7.4): 0.23679306
• Log P: 0.7944762
• Molar Refractivity: 111.3332 cm^3
• Polarizability: 37.491222 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.51
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5