1-(2-aminoethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 347579
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)19-17(23)16-11-22(9-8-18)21-20-16/h6-7,10-12H,2-5,8-9,18H2,1H3,(H,19,23)
• InChIKey: HDLVCFSCHDRWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7232538
• LogD (pH = 7.4): 0.104768276
• Log P: 2.2767153
• Molar Refractivity: 101.3849 cm^3
• Polarizability: 33.98954 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -3.02
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5