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

• ChemBase ID: 538292
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c23-8-7-22-15-5-6-21(10-13(15)16(20-22)18(25)26)17(24)12-9-19-14-4-2-1-3-11(12)14/h1-4,9,19,23H,5-8,10H2,(H,25,26)
• InChIKey: JSEBNEVZFBCABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1320097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7345339
• LogD (pH = 7.4): -2.8498862
• Log P: 0.60685277
• Molar Refractivity: 106.0063 cm^3
• Polarizability: 36.155815 Å^3
• Polar Surface Area: 111.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.95
• LOG S: -2.28
• Polar Surface Area: 111.45 Å^2
• Rotatable Bonds: 4