1-cyclopentyl-5-(2,3-difluoro-4-methoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 702800
• Molecular Formular: C16H16F2N4O
• Molecular Mass: 318.3212464
• Monoisotopic Mass: 318.12921759
• SMILES: c12nc(c3c(c(c(cc3)OC)F)F)[nH]c1cnn2C1CCCC1
• Canonical SMILES: COc1ccc(c(c1F)F)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C16H16F2N4O/c1-23-12-7-6-10(13(17)14(12)18)15-20-11-8-19-22(16(11)21-15)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,20,21)
• InChIKey: HTUTWIPMAGEASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-(2,3-difluoro-4-methoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-cyclopentyl-5-(2,3-difluoro-4-methoxyphenyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-cyclopentyl-5-(2,3-difluoro-4-methoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.843907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1935008
• LogD (pH = 7.4): 3.1919873
• Log P: 3.2055817
• Molar Refractivity: 102.4848 cm^3
• Polarizability: 31.337553 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -5.04
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3