3-butyl-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methylpiperazin-2-one

• ChemBase ID: 353966
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H23N5OS/c1-5-6-7-11-14(21)18(3)8-9-20(11)15-16-13-12(22-15)10(2)17-19(13)4/h11H,5-9H2,1-4H3
• InChIKey: NMRHRTCERUJZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-butyl-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methylpiperazin-2-one
• Synonyms: 3-butyl-4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.122103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4032185
• LogD (pH = 7.4): 2.4032996
• Log P: 2.4033005
• Molar Refractivity: 98.6787 cm^3
• Polarizability: 33.504414 Å^3
• Polar Surface Area: 54.26 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: 1.92
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4