1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase ID: 818360
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12c([nH]c(n2)c2n(ccn2)CCOC)c(nn1c1c(C)cccc1)C
• Canonical SMILES: COCCn1ccnc1c1[nH]c2c(n1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C18H20N6O/c1-12-6-4-5-7-14(12)24-17-15(13(2)22-24)20-16(21-17)18-19-8-9-23(18)10-11-25-3/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: ZXCHKKUCQWTVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]imidazole
• Synonyms: 5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-3-methyl-1-(2-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.74256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3985944
• LogD (pH = 7.4): 2.3215792
• Log P: 2.4616725
• Molar Refractivity: 117.127 cm^3
• Polarizability: 37.129536 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.31
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5