5-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 458045
• Molecular Formular: C17H17ClN4O4
• Molecular Mass: 376.79428
• Monoisotopic Mass: 376.09383272
• SMILES: c12c(nn(c1CCN(C(=O)c1c(=O)[nH]cc(c1)Cl)C2)CC1CC1)C(=O)O
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C17H17ClN4O4/c18-10-5-11(15(23)19-6-10)16(24)21-4-3-13-12(8-21)14(17(25)26)20-22(13)7-9-1-2-9/h5-6,9H,1-4,7-8H2,(H,19,23)(H,25,26)
• InChIKey: CCORUEUNVKOOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(5-chloro-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8806752
• LogD (pH = 7.4): -3.0016258
• Log P: 0.46064278
• Molar Refractivity: 106.0911 cm^3
• Polarizability: 35.09833 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: -1.07
• LOG S: -2.34
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 4