1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 699388
• Molecular Formular: C16H22N6S
• Molecular Mass: 330.45108
• Monoisotopic Mass: 330.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C16H22N6S/c1-12-14-15(20(2)19-12)18-16(23-14)22-10-4-3-6-13(22)7-11-21-9-5-8-17-21/h5,8-9,13H,3-4,6-7,10-11H2,1-2H3
• InChIKey: KQUWRNIYANWAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1,3-dimethyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6754549
• LogD (pH = 7.4): 2.6756797
• Log P: 2.6756825
• Molar Refractivity: 114.3976 cm^3
• Polarizability: 34.919647 Å^3
• Polar Surface Area: 51.77 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: 2.1
• LOG S: -3.4
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4