2-(4-{3-methyl-1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine

• ChemBase ID: 617623
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12c([nH]c(n1)c1ccc(OCc3ncccc3)cc1)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-3-12-25-20-18(14(2)24-25)22-19(23-20)15-7-9-17(10-8-15)26-13-16-6-4-5-11-21-16/h4-11H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: GCRYQDMJUHIDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-methyl-1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine
• IUPAC Traditional name: 2-(4-{3-methyl-1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine
• Synonyms: 3-methyl-1-propyl-5-[4-(2-pyridinylmethoxy)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1196344
• LogD (pH = 7.4): 3.1586435
• Log P: 3.164449
• Molar Refractivity: 121.4364 cm^3
• Polarizability: 39.476486 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.13
• LOG S: -3.96
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6