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

• ChemBase ID: 665562
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c12c(nn(c1CCN(C(=O)c1ncoc1CC)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-2-15-17(21-11-28-15)18(25)23-8-5-14-13(10-23)16(19(26)27)22-24(14)9-12-3-6-20-7-4-12/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,26,27)
• InChIKey: QBAIHDUTILXUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(5-ethyl-1,3-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.094975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.82945114
• LogD (pH = 7.4): -2.334979
• Log P: -0.41031483
• Molar Refractivity: 111.0943 cm^3
• Polarizability: 36.866467 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.24
• LOG S: -0.93
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5