1-({5-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2,4-dimethylphenyl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 830818
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1[nH]c2c(n1)n(nc2)Cc1ccco1)Cn1cncn1
• InChI: InChI=1S/C20H19N7O/c1-13-6-14(2)17(7-15(13)9-26-12-21-11-23-26)19-24-18-8-22-27(20(18)25-19)10-16-4-3-5-28-16/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
• InChIKey: WKQGNCIACYEPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2,4-dimethylphenyl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-({5-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-2,4-dimethylphenyl}methyl)-1,2,4-triazole
• Synonyms: 5-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1-(2-furylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9698496
• LogD (pH = 7.4): 2.9958377
• Log P: 3.0005233
• Molar Refractivity: 138.9516 cm^3
• Polarizability: 40.076813 Å^3
• Polar Surface Area: 90.35 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: 3.48
• LOG S: -4.89
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 5