1-methyl-4-{5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase ID: 722926
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12nc(c3cn(nc3)c3ccc(cc3)C)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N7/c1-14-3-5-16(6-4-14)26-13-15(11-21-26)19-23-18-12-22-27(20(18)24-19)17-7-9-25(2)10-8-17/h3-6,11-13,17H,7-10H2,1-2H3,(H,23,24)
• InChIKey: ZGIPLATYEBGJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC Traditional name: 1-methyl-4-{5-[1-(4-methylphenyl)pyrazol-4-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• Synonyms: 5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.557499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8513521
• LogD (pH = 7.4): 0.74652755
• Log P: 1.709464
• Molar Refractivity: 128.0296 cm^3
• Polarizability: 41.69279 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.65
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 3