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

• ChemBase ID: 483817
• Molecular Formular: C24H21N5OS
• Molecular Mass: 427.52144
• Monoisotopic Mass: 427.14668132
• SMILES: n1(nnnc1)c1cc(C(=O)N2Cc3c(CC2)cccc3)cc(c1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H21N5OS/c1-31-23-8-6-18(7-9-23)20-12-21(14-22(13-20)29-16-25-26-27-29)24(30)28-11-10-17-4-2-3-5-19(17)15-28/h2-9,12-14,16H,10-11,15H2,1H3
• InChIKey: AWYYFIITQXCHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{3-[4-(methylsulfanyl)phenyl]-5-(1,2,3,4-tetrazol-1-yl)benzoyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[4'-(methylthio)-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3484664
• LogD (pH = 7.4): 4.348467
• Log P: 4.348467
• Molar Refractivity: 127.682 cm^3
• Polarizability: 48.731903 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -6.03
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3