3-(4-methoxyphenyl)-4-[1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase ID: 630857
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)OC)[nH]c1cnn2CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)CC(C)C
• InChI: InChI=1S/C18H20N6O/c1-11(2)10-24-18-15(9-20-24)21-17(22-18)14-8-19-23-16(14)12-4-6-13(25-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: SDJSBBMUBSGWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-[1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-[1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• Synonyms: 1-isobutyl-5-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.687894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1369123
• LogD (pH = 7.4): 3.1278224
• Log P: 3.1470387
• Molar Refractivity: 117.8346 cm^3
• Polarizability: 38.642757 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -4.79
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 5