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

• ChemBase ID: 602163
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20N4OS/c1-11-15-16(20(2)19-11)18-17(23-15)21-10-6-8-13(21)12-7-4-5-9-14(12)22-3/h4-5,7,9,13H,6,8,10H2,1-3H3
• InChIKey: KRIQTJCLDXTSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5082881
• LogD (pH = 7.4): 3.508374
• Log P: 3.5083752
• Molar Refractivity: 103.0146 cm^3
• Polarizability: 35.170437 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.0
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3