7-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 665388
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]nc1)SCCNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-20-14-5-3-11-2-4-13(8-12(11)9-14)16-6-7-21-15-17-10-18-19-15/h3,5,9-10,13,16H,2,4,6-8H2,1H3,(H,17,18,19)
• InChIKey: RRCFKJRGLIQZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: 7-methoxy-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.218473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34265193
• LogD (pH = 7.4): 0.78495604
• Log P: 0.9983732
• Molar Refractivity: 87.4909 cm^3
• Polarizability: 33.125866 Å^3
• Polar Surface Area: 62.83 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: 2.67
• LOG S: -2.7
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6