2-(3-methoxyphenyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine

• ChemBase ID: 685884
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12c(c(C(=O)N3C(c4cc(OC)ccc4)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C21H24N4O2/c1-13-11-17(19-14(2)23-24(3)20(19)22-13)21(26)25-10-6-9-18(25)15-7-5-8-16(12-15)27-4/h5,7-8,11-12,18H,6,9-10H2,1-4H3
• InChIKey: XHRDFLNUVULSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine
• Synonyms: 4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.162745
• LogD (pH = 7.4): 2.162871
• Log P: 2.1628726
• Molar Refractivity: 115.4266 cm^3
• Polarizability: 39.953335 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -3.45
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3