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

• ChemBase ID: 596683
• Molecular Formular: C20H17N7O
• Molecular Mass: 371.39528
• Monoisotopic Mass: 371.1494582
• SMILES: c12nc(c3n(c4ccc(cc4)OC)ccn3)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C20H17N7O/c1-28-16-4-2-15(3-5-16)26-11-10-22-20(26)18-24-17-12-23-27(19(17)25-18)13-14-6-8-21-9-7-14/h2-12H,13H2,1H3,(H,24,25)
• InChIKey: CVNFPEKVJFBIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8944726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.022976
• LogD (pH = 7.4): 2.10592
• Log P: 2.212986
• Molar Refractivity: 146.0083 cm^3
• Polarizability: 40.439735 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -3.01
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5