2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 353875
• Molecular Formular: C20H19FN4OS
• Molecular Mass: 382.4544632
• Monoisotopic Mass: 382.12636047
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4OS/c1-27-18-7-4-16-12-24(9-8-15(16)10-18)20(26)19-13-25(23-22-19)11-14-2-5-17(21)6-3-14/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: VGRLAWSJEYECNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9638264
• LogD (pH = 7.4): 3.9638267
• Log P: 3.9638267
• Molar Refractivity: 117.3283 cm^3
• Polarizability: 39.39522 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -5.37
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3