1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 602744
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1n2c(nc1C)cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1c(C)nc2n1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-3-24-14-7-9-22(11-13(14)18(21-24)19(26)27)17(25)10-15-12(2)20-16-6-4-5-8-23(15)16/h4-6,8H,3,7,9-11H2,1-2H3,(H,26,27)
• InChIKey: SFNYLJAXZQEUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1318626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4517806
• LogD (pH = 7.4): -2.5006359
• Log P: -1.3979297
• Molar Refractivity: 111.7749 cm^3
• Polarizability: 37.13009 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.64