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

• ChemBase ID: 433692
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1(OCCCC1)C)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C1(C)CCCCO1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-16(5-2-3-9-24-16)15(23)18-6-4-12-11(10-18)13(14(21)22)17-19(12)7-8-20/h20H,2-10H2,1H3,(H,21,22)
• InChIKey: SZPCMQBCQSSSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1320105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3664963
• LogD (pH = 7.4): -3.4818542
• Log P: -0.025116874
• Molar Refractivity: 97.3033 cm^3
• Polarizability: 32.693848 Å^3
• Polar Surface Area: 104.89 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: -0.75
• LOG S: -2.33
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4