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

• ChemBase ID: 495556
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2c(n(nc2C)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5OS/c1-14-16(15(2)23(3)22-14)8-9-19(26)24-10-12-25(13-11-24)20-21-17-6-4-5-7-18(17)27-20/h4-7H,8-13H2,1-3H3
• InChIKey: WJJZGFIWKPOUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0145066
• LogD (pH = 7.4): 3.017442
• Log P: 3.0174797
• Molar Refractivity: 119.3194 cm^3
• Polarizability: 41.804207 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: 2.34
• LOG S: -3.99
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4