N-(2-{[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}ethyl)acetamide

• ChemBase ID: 449847
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c1-13(24)19-9-10-20-18(25)17-12-23(22-21-17)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,12H,9-11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: CVZBEDNONADHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.216209
• LogD (pH = 7.4): 1.2161903
• Log P: 1.2162094
• Molar Refractivity: 105.3779 cm^3
• Polarizability: 36.52911 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -3.54
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6