2-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol

• ChemBase ID: 615944
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c([nH]c(n2)c2c(c(OCC)ccc2)O)c(nn1C(C1CC1)C)C
• Canonical SMILES: CCOc1cccc(c1O)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-24-14-7-5-6-13(16(14)23)17-19-15-10(2)21-22(18(15)20-17)11(3)12-8-9-12/h5-7,11-12,23H,4,8-9H2,1-3H3,(H,19,20)
• InChIKey: QFBJWGDPXFNDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol
• IUPAC Traditional name: 2-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]-6-ethoxyphenol
• Synonyms: 2-[1-(1-cyclopropylethyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.652883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9321055
• LogD (pH = 7.4): 2.925385
• Log P: 2.947241
• Molar Refractivity: 113.3206 cm^3
• Polarizability: 36.181767 Å^3
• Polar Surface Area: 75.96 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: 3.44
• LOG S: -4.52
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 5