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

• ChemBase ID: 862480
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCn2nccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCn1nccc1C
• InChI: InChI=1S/C18H21N5OS/c1-14-6-8-19-23(14)9-7-17(24)21-10-12-22(13-11-21)18-20-15-4-2-3-5-16(15)25-18/h2-6,8H,7,9-13H2,1H3
• InChIKey: WIKKKRPCKQIBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• Synonyms: 2-{4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5179513
• LogD (pH = 7.4): 2.5187778
• Log P: 2.5187886
• Molar Refractivity: 109.6033 cm^3
• Polarizability: 38.284595 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: 1.97
• LOG S: -3.47
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4