2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase ID: 523271
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(c(nnn1)N)CC(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: O=C(Cn1nnnc1N)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C15H20N6O/c1-10(17-14(22)9-21-15(16)18-19-20-21)12-7-6-11-4-2-3-5-13(11)8-12/h6-8,10H,2-5,9H2,1H3,(H,17,22)(H2,16,18,20)
• InChIKey: YYDDBKDDOBCWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6960543
• LogD (pH = 7.4): 1.6960547
• Log P: 1.6960548
• Molar Refractivity: 97.0254 cm^3
• Polarizability: 31.196592 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.66
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4