1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase ID: 581465
• Molecular Formular: C14H15F3N6OS
• Molecular Mass: 372.3687096
• Monoisotopic Mass: 372.09801479
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2sc(nn2)C(F)(F)F)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N6OS/c15-14(16,17)12-20-21-13(25-12)23-6-4-22(5-7-23)11(24)10-8-2-1-3-9(8)18-19-10/h1-7H2,(H,18,19)
• InChIKey: HDNDUFWLOWGJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• Synonyms: 3-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.185977
• LogD (pH = 7.4): 2.1859808
• Log P: 2.185981
• Molar Refractivity: 87.9619 cm^3
• Polarizability: 30.411268 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.17
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3