5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethyl-2H-pyran-2-one

• ChemBase ID: 843543
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CC)CC2)c(oc(=O)cc1C)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C16H19N3O3/c1-4-12-11-8-19(6-5-13(11)18-17-12)16(21)15-9(2)7-14(20)22-10(15)3/h7H,4-6,8H2,1-3H3,(H,17,18)
• InChIKey: BLNHPJOBFBESDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethyl-2H-pyran-2-one
• IUPAC Traditional name: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,6-dimethylpyran-2-one
• Synonyms: 5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-4,6-dimethyl-2H-pyran-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8580473
• LogD (pH = 7.4): 0.85866326
• Log P: 0.8586712
• Molar Refractivity: 84.6273 cm^3
• Polarizability: 31.053879 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.19
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 2