1-{4-methoxy-2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole

• ChemBase ID: 470562
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12c([nH]c(n1)c1c(n3nccc3)ccc(c1)OC)c(nn2C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)c1[nH]c2c(n1)n(nc2C)C(C)C)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-11(2)24-18-16(12(3)22-24)20-17(21-18)14-10-13(25-4)6-7-15(14)23-9-5-8-19-23/h5-11H,1-4H3,(H,20,21)
• InChIKey: UCFMNYAVISEVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-2-[3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-(2-{1-isopropyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-4-methoxyphenyl)pyrazole
• Synonyms: 1-isopropyl-5-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.945187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.537651
• LogD (pH = 7.4): 2.5451224
• Log P: 2.5560474
• Molar Refractivity: 117.7594 cm^3
• Polarizability: 37.862556 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -5.07
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4