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

• ChemBase ID: 715733
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c12c([nH]c(n1)c1occc1)c(nn2C1CCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccco1)C1CCCC1
• InChI: InChI=1S/C14H16N4O/c1-9-12-14(18(17-9)10-5-2-3-6-10)16-13(15-12)11-7-4-8-19-11/h4,7-8,10H,2-3,5-6H2,1H3,(H,15,16)
• InChIKey: HHDKVODMBDOYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-(furan-2-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-cyclopentyl-5-(furan-2-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-cyclopentyl-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): 2.2656555
• LogD (pH = 7.4): 2.1455784
• Log P: 2.269466
• Molar Refractivity: 92.5712 cm^3
• Polarizability: 28.092485 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: 3.65
• LOG S: -4.18
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2