1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 583630
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(CN(C(=O)Cn3ncnc3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCCC1)Cn1cncn1
• InChI: InChI=1S/C17H21N5O3S/c23-17(11-21-13-18-12-19-21)20-8-5-14-9-16(4-3-15(14)10-20)26(24,25)22-6-1-2-7-22/h3-4,9,12-13H,1-2,5-8,10-11H2
• InChIKey: PYSXDSXOWSNGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 6-(pyrrolidin-1-ylsulfonyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.05631642
• LogD (pH = 7.4): 0.056518473
• Log P: 0.05652105
• Molar Refractivity: 109.2502 cm^3
• Polarizability: 37.509 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.3
• LOG S: -3.5
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3