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

• ChemBase ID: 834327
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-3-13-10(2)16(21-19-13)17(25)22-6-4-11(5-7-22)14-8-12(18-20-14)9-15(23)24/h8,11H,3-7,9H2,1-2H3,(H,18,20)(H,19,21)(H,23,24)
• InChIKey: LENDYDTTXNUXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17449005
• LogD (pH = 7.4): -1.8444636
• Log P: 1.28177
• Molar Refractivity: 94.1174 cm^3
• Polarizability: 34.499317 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.28
• LOG S: -2.79
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5