1-methyl-5-(quinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 377414
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc2c(cc1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H16N4O3/c1-21-15-8-9-22(10-12(15)16(20-21)18(24)25)17(23)14-7-6-11-4-2-3-5-13(11)19-14/h2-7H,8-10H2,1H3,(H,24,25)
• InChIKey: GATMNUOHAUIODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(quinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(quinoline-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-methyl-5-(quinolin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1335762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59918004
• LogD (pH = 7.4): -1.7149558
• Log P: 1.7416978
• Molar Refractivity: 102.1768 cm^3
• Polarizability: 35.082966 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.99
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2