1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 582722
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(N2CCN(C(=O)c3cc(Cn4nccc4)ccc3)CC2)nccs1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H19N5OS/c24-17(21-8-10-22(11-9-21)18-19-6-12-25-18)16-4-1-3-15(13-16)14-23-7-2-5-20-23/h1-7,12-13H,8-11,14H2
• InChIKey: ZANUOXIWNWRBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[3-(pyrazol-1-ylmethyl)benzoyl]-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5029888
• LogD (pH = 7.4): 2.5048304
• Log P: 2.504854
• Molar Refractivity: 109.6761 cm^3
• Polarizability: 36.48143 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: -0.13
• LOG S: -2.98
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4