6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 702513
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H17N5OS/c1-25-14-7-6-13-11-23(9-8-12(13)10-14)18(24)16-5-3-2-4-15(16)17-19-21-22-20-17/h2-7,10H,8-9,11H2,1H3,(H,19,20,21,22)
• InChIKey: WVIDQPPVOQOFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-[2-(1H-tetrazol-5-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7548805
• LogD (pH = 7.4): 1.341903
• Log P: 2.9443772
• Molar Refractivity: 112.9731 cm^3
• Polarizability: 37.76791 Å^3
• Polar Surface Area: 74.77 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: 1.68
• LOG S: -3.2
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3