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

• ChemBase ID: 362270
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N5O3/c24-17(25)9-13-8-15(22-21-13)11-3-5-23(6-4-11)18(26)12-1-2-14-16(7-12)20-10-19-14/h1-2,7-8,10-11H,3-6,9H2,(H,19,20)(H,21,22)(H,24,25)
• InChIKey: UPYINEZGJJOKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0077105
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37462965
• LogD (pH = 7.4): -2.008888
• Log P: -0.058945253
• Molar Refractivity: 95.2034 cm^3
• Polarizability: 36.570896 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: -0.47
• LOG S: -2.69
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 4