N-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 451886
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1c(NC(=O)N2Cc3c(cc(SC)cc3)CC2)[nH]nc1Cc1ccccc1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5OS/c1-27-17-8-7-16-13-25(10-9-15(16)12-17)20(26)22-19-21-18(23-24-19)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3,(H2,21,22,23,24,26)
• InChIKey: VNWTZVLINBVSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(5-benzyl-2H-1,2,4-triazol-3-yl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(3-benzyl-1H-1,2,4-triazol-5-yl)-6-(methylthio)-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5770655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.586093
• LogD (pH = 7.4): 4.376239
• Log P: 4.5896134
• Molar Refractivity: 111.7533 cm^3
• Polarizability: 41.054764 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -5.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4