1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 610686
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCCn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5OS/c1-15-14-16(2)25(22-15)9-5-8-19(26)23-10-12-24(13-11-23)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,14H,5,8-13H2,1-2H3
• InChIKey: WJCFLZHLVYBERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• Synonyms: 2-{4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9353056
• LogD (pH = 7.4): 2.9387755
• Log P: 2.93882
• Molar Refractivity: 118.9498 cm^3
• Polarizability: 41.88597 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -4.26
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5