2-(5-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 522971
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cnc(s1)c1ccccc1OC
• InChI: InChI=1S/C18H20N4O2S/c1-24-17-5-3-2-4-15(17)18-19-9-14(25-18)11-21-10-13-8-20-22(6-7-23)16(13)12-21/h2-5,8-9,23H,6-7,10-12H2,1H3
• InChIKey: IAJNIURXTCRCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• Synonyms: 2-[5-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3352044
• LogD (pH = 7.4): 1.6991067
• Log P: 1.7064333
• Molar Refractivity: 119.3984 cm^3
• Polarizability: 37.845707 Å^3
• Polar Surface Area: 63.41 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: 0.94
• LOG S: -1.59
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6