2-(1H-imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 620361
• Molecular Formular: C12H13F3N6OS
• Molecular Mass: 346.3314296
• Monoisotopic Mass: 346.08236473
• SMILES: c1(sc(NC(=O)N2C(Cn3cncc3)CCC2)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1Cn1cncc1)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6OS/c13-12(14,15)9-18-19-10(23-9)17-11(22)21-4-1-2-8(21)6-20-5-3-16-7-20/h3,5,7-8H,1-2,4,6H2,(H,17,19,22)
• InChIKey: UGEQQMFKDXQCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-(1H-imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.162299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8804789
• LogD (pH = 7.4): 1.3441448
• Log P: 1.4119437
• Molar Refractivity: 78.7982 cm^3
• Polarizability: 27.838942 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.27
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3