1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 425851
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(Cc3occc3)CCC1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CCCN(C1)Cc1ccco1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-2-24-17-7-9-23(13-16(17)18(21-24)20(26)27)19(25)14-5-3-8-22(11-14)12-15-6-4-10-28-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,26,27)
• InChIKey: LRAOLROUPZQMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1119099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6036283
• LogD (pH = 7.4): -1.6292338
• Log P: -1.6034001
• Molar Refractivity: 115.2814 cm^3
• Polarizability: 39.2858 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.75
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 5