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

• ChemBase ID: 447433
• Molecular Formular: C12H16N4O2S
• Molecular Mass: 280.34604
• Monoisotopic Mass: 280.09939677
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N4O2S/c1-7-9-10(15(2)14-7)13-12(19-9)16-6-4-5-8(16)11(17)18-3/h8H,4-6H2,1-3H3/t8-/m0/s1
• InChIKey: NUORDWLJDIJVJX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7176266
• LogD (pH = 7.4): 1.7176397
• Log P: 1.7176398
• Molar Refractivity: 82.8676 cm^3
• Polarizability: 27.589914 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -1.98
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3