1-(naphthalen-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 467720
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C18H17N7OS/c26-18(19-8-9-27-17-10-20-23-22-17)16-12-25(24-21-16)11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10,12H,8-9,11H2,(H,19,26)(H,20,22,23)
• InChIKey: MFXISANZXHTAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-naphthylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3735542
• LogD (pH = 7.4): 2.1576242
• Log P: 2.3771982
• Molar Refractivity: 116.3331 cm^3
• Polarizability: 40.22392 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -3.47
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 7