4-[5-(1-benzyl-1H-imidazol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase ID: 707908
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12nc(c3n(cnc3)Cc3ccccc3)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1cncn1Cc1ccccc1
• InChI: InChI=1S/C20H23N7/c1-25-9-7-16(8-10-25)27-20-17(11-22-27)23-19(24-20)18-12-21-14-26(18)13-15-5-3-2-4-6-15/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,23,24)
• InChIKey: VMNQCNFKCSZBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1-benzyl-1H-imidazol-5-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• IUPAC Traditional name: 4-[5-(3-benzylimidazol-4-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• Synonyms: 5-(1-benzyl-1H-imidazol-5-yl)-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.512937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.927602
• LogD (pH = 7.4): -0.11058243
• Log P: 0.8271781
• Molar Refractivity: 126.9683 cm^3
• Polarizability: 41.002083 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.91
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 4