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

• ChemBase ID: 579090
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c12nc(sc1c(nn2C)C)N1C(COCC)CCC1
• Canonical SMILES: CCOCC1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H20N4OS/c1-4-18-8-10-6-5-7-17(10)13-14-12-11(19-13)9(2)15-16(12)3/h10H,4-8H2,1-3H3
• InChIKey: YCOXNJHXDGNBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(ethoxymethyl)pyrrolidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(ethoxymethyl)pyrrolidine
• Synonyms: 5-[2-(ethoxymethyl)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): 2.2513163
• LogD (pH = 7.4): 2.2514045
• Log P: 2.2514057
• Molar Refractivity: 87.7309 cm^3
• Polarizability: 29.298086 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.49
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4