1-ethyl-5-methyl-4-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase ID: 663458
• Molecular Formular: C11H14N6
• Molecular Mass: 230.26906
• Monoisotopic Mass: 230.12799448
• SMILES: c12nc(c3c(n(nc3)CC)C)[nH]c1cnn2C
• Canonical SMILES: CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C11H14N6/c1-4-17-7(2)8(5-13-17)10-14-9-6-12-16(3)11(9)15-10/h5-6H,4H2,1-3H3,(H,14,15)
• InChIKey: TUNZIBVBLVZFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.859534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6939996
• LogD (pH = 7.4): 0.69423133
• Log P: 0.7073765
• Molar Refractivity: 97.9773 cm^3
• Polarizability: 24.994446 Å^3
• Polar Surface Area: 64.32 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: 1.3
• LOG S: -1.99
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5