1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 421538
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C15H20N6OS/c1-11-12-13(19(2)18-11)17-14(23-12)21-6-3-15(22,4-7-21)9-20-8-5-16-10-20/h5,8,10,22H,3-4,6-7,9H2,1-2H3
• InChIKey: QFZXQIQFNUNMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.094400644
• LogD (pH = 7.4): 0.55898535
• Log P: 0.6247639
• Molar Refractivity: 100.282 cm^3
• Polarizability: 33.73803 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.2
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 3