1-cyclohexyl-5-(furan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 793177
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c12c([nH]c(n1)c1occc1)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccco1)C1CCCCC1
• InChI: InChI=1S/C15H18N4O/c1-10-13-15(17-14(16-13)12-8-5-9-20-12)19(18-10)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7H2,1H3,(H,16,17)
• InChIKey: HGSTUQDQORTKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(furan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-cyclohexyl-5-(furan-2-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-cyclohexyl-5-(2-furyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8041883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7102244
• LogD (pH = 7.4): 2.590147
• Log P: 2.7140346
• Molar Refractivity: 97.1722 cm^3
• Polarizability: 29.934416 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -4.76
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2