N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 671297
• Molecular Formular: C18H15FN4OS
• Molecular Mass: 354.4013032
• Monoisotopic Mass: 354.09506034
• SMILES: s1c(NC(=O)N2Cc3c(CC2)cccc3)nnc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(s1)NC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H15FN4OS/c19-15-7-5-13(6-8-15)16-21-22-17(25-16)20-18(24)23-10-9-12-3-1-2-4-14(12)11-23/h1-8H,9-11H2,(H,20,22,24)
• InChIKey: AFGCBAQOSGORRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.26846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7158854
• LogD (pH = 7.4): 3.7153344
• Log P: 3.7158928
• Molar Refractivity: 107.4358 cm^3
• Polarizability: 35.77221 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.64
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2