6-(methylsulfanyl)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 495205
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H18N4OS/c1-25-18-6-5-16-11-22(8-7-14(16)10-18)19(24)15-3-2-4-17(9-15)23-12-20-21-13-23/h2-6,9-10,12-13H,7-8,11H2,1H3
• InChIKey: YDWDZPFNTUMHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-[3-(1,2,4-triazol-4-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.466394
• LogD (pH = 7.4): 2.4665282
• Log P: 2.4665298
• Molar Refractivity: 113.7755 cm^3
• Polarizability: 38.63414 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.4
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3