3-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 502544
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(19-12-18(23-24-19)14-6-8-22-9-7-14)25-10-2-5-17(13-25)15-3-1-4-16(11-15)21(27)28/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,23,24)(H,27,28)
• InChIKey: DCKJPPKSXCXKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2626853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.855466
• LogD (pH = 7.4): -0.81246644
• Log P: 1.8457726
• Molar Refractivity: 105.0668 cm^3
• Polarizability: 40.422626 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.88
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4