3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 747511
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O3/c1-3-22-17(10-13(2)20-22)18(23)21-9-5-8-16(12-21)14-6-4-7-15(11-14)19(24)25/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: ZOHLRDQGTAZXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0441875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64369416
• LogD (pH = 7.4): -1.0211039
• Log P: 2.1140034
• Molar Refractivity: 107.0156 cm^3
• Polarizability: 35.756165 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.89
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4