(3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 754575
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)N2C[C@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)c2n(nc1)CCCC2
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1cnn2c1CCCC2)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N4O4/c23-16(20-13-4-5-13)11-7-12(18(25)26)10-21(9-11)17(24)14-8-19-22-6-2-1-3-15(14)22/h8,11-13H,1-7,9-10H2,(H,20,23)(H,25,26)/t11-,12+/m1/s1
• InChIKey: IHASCVCIPDZUFU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9356408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6913183
• LogD (pH = 7.4): -3.3137896
• Log P: -0.11781413
• Molar Refractivity: 104.6202 cm^3
• Polarizability: 35.259174 Å^3
• Polar Surface Area: 104.53 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: -1.17
• LOG S: -2.14
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4