2-{5-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 585277
• Molecular Formular: C14H16ClN5O3
• Molecular Mass: 337.76154
• Monoisotopic Mass: 337.09416708
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(c[nH]n1)Cl
• Canonical SMILES: O=C(c1n[nH]cc1Cl)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C14H16ClN5O3/c15-10-7-16-19-13(10)14(23)20-3-1-8(2-4-20)11-5-9(17-18-11)6-12(21)22/h5,7-8H,1-4,6H2,(H,16,19)(H,17,18)(H,21,22)
• InChIKey: BZOFSOLORVWSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0596275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44982886
• LogD (pH = 7.4): -2.1207013
• Log P: 1.0063365
• Molar Refractivity: 84.4131 cm^3
• Polarizability: 31.158308 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.73
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 4