methyl 4-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 832483
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(n[nH]c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O2S/c1-24-16(23)15-12(10-18-20-15)11-21-6-8-22(9-7-21)17-19-13-4-2-3-5-14(13)25-17/h2-5,10H,6-9,11H2,1H3,(H,18,20)
• InChIKey: LROYVVHRYDMPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4101171
• LogD (pH = 7.4): 2.9555223
• Log P: 2.9708695
• Molar Refractivity: 97.034 cm^3
• Polarizability: 37.596863 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.87
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5