3-(2,5-dimethoxyphenyl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine

• ChemBase ID: 316132
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1sc2c(n1)n(nc2C)C)OC
• InChI: InChI=1S/C18H22N4O2S/c1-11-16-17(21(2)20-11)19-18(25-16)22-8-7-12(10-22)14-9-13(23-3)5-6-15(14)24-4/h5-6,9,12H,7-8,10H2,1-4H3
• InChIKey: JNDFOQPQVUMRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine
• Synonyms: 5-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.065146
• LogD (pH = 7.4): 3.0652392
• Log P: 3.0652404
• Molar Refractivity: 109.7616 cm^3
• Polarizability: 37.626175 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -4.21
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4