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

• ChemBase ID: 455861
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(C(=O)C(C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CCN(CC1)C(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-4-23-15-7-10-22(11-14(15)16(20-23)19(26)27)18(25)13-5-8-21(9-6-13)17(24)12(2)3/h12-13H,4-11H2,1-3H3,(H,26,27)
• InChIKey: NIHPOXNWLLBXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1323705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6833328
• LogD (pH = 7.4): -2.798839
• Log P: 0.6578686
• Molar Refractivity: 111.9045 cm^3
• Polarizability: 38.05589 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.33
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4