5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 524658
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(nsc2c1cccc2)N1CCN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C16H15N5O2S/c22-14-10-17-12(9-18-14)16(23)21-7-5-20(6-8-21)15-11-3-1-2-4-13(11)24-19-15/h1-4,9-10H,5-8H2,(H,18,22)
• InChIKey: BGOPKTRSRJYOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694133
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.909867
• LogD (pH = 7.4): 1.9083533
• Log P: 1.9105295
• Molar Refractivity: 91.5758 cm^3
• Polarizability: 34.669594 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -3.02
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2