4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 531239
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c12c(N3CC(c4n(ccn4)CC)CCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C19H24N6O2/c1-4-24-9-7-20-17(24)13-6-5-8-25(11-13)16-14(19(26)27)10-21-18-15(16)12(2)22-23(18)3/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,26,27)
• InChIKey: JATSLSCHVKTKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.404614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20214875
• LogD (pH = 7.4): -0.39626142
• Log P: 0.15698162
• Molar Refractivity: 114.0441 cm^3
• Polarizability: 38.506985 Å^3
• Polar Surface Area: 89.07 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: 1.68
• LOG S: -3.32
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4