4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 694457
• Molecular Formular: C12H13F3N6O2S
• Molecular Mass: 362.3308296
• Monoisotopic Mass: 362.07727935
• SMILES: c1(sc(nn1)N1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)C(F)(F)F
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6O2S/c13-12(14,15)10-18-19-11(24-10)21-3-1-20(2-4-21)6-7-5-16-17-8(7)9(22)23/h5H,1-4,6H2,(H,16,17)(H,22,23)
• InChIKey: NUXPMHXEETWOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8319898
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9235651
• LogD (pH = 7.4): -1.6366236
• Log P: -0.8816081
• Molar Refractivity: 81.9763 cm^3
• Polarizability: 28.724289 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.08
• LOG S: -3.08
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4