2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 619047
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCSc1[nH]nnc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H21N5OS/c1-12(16(22)17-7-9-23-15-10-18-20-19-15)21-8-6-13-4-2-3-5-14(13)11-21/h2-5,10,12H,6-9,11H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: YCXHFYKLFYMDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.661479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12236178
• LogD (pH = 7.4): 1.2464738
• Log P: 1.2161055
• Molar Refractivity: 93.5565 cm^3
• Polarizability: 35.572243 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.71
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6