1-(thiophen-2-ylmethyl)-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 576228
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c12nc(c3c(cc(c(c3)OC)OC)OC)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)Cc1cccs1)OC
• InChI: InChI=1S/C18H18N4O3S/c1-23-14-8-16(25-3)15(24-2)7-12(14)17-20-13-9-19-22(18(13)21-17)10-11-5-4-6-26-11/h4-9H,10H2,1-3H3,(H,20,21)
• InChIKey: LOESWWHAKBNUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-5-(2,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 1-(2-thienylmethyl)-5-(2,4,5-trimethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.000847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.872678
• LogD (pH = 7.4): 2.8778777
• Log P: 2.887488
• Molar Refractivity: 120.0677 cm^3
• Polarizability: 38.626476 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.58
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6