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

• ChemBase ID: 471901
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc(cc1)O)CC1CC1)C(=O)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C17H18N4O4/c22-11-3-4-13(18-7-11)16(23)20-6-5-14-12(9-20)15(17(24)25)19-21(14)8-10-1-2-10/h3-4,7,10,22H,1-2,5-6,8-9H2,(H,24,25)
• InChIKey: JGHMPDHXKKVBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1353948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4998518
• LogD (pH = 7.4): -2.7502098
• Log P: 0.84338266
• Molar Refractivity: 100.0215 cm^3
• Polarizability: 33.080986 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -3.05
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4