1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carbonitrile

• ChemBase ID: 477533
• Molecular Formular: C12H15N5S
• Molecular Mass: 261.346
• Monoisotopic Mass: 261.10481651
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H15N5S/c1-8-10-11(16(2)15-8)14-12(18-10)17-5-3-9(7-13)4-6-17/h9H,3-6H2,1-2H3
• InChIKey: IVFFMQFTSFCMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-4-carbonitrile
• Synonyms: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6069732
• LogD (pH = 7.4): 1.607067
• Log P: 1.6070682
• Molar Refractivity: 82.0888 cm^3
• Polarizability: 26.61525 Å^3
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.72
• LOG S: -1.99
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 1