1-[(diethylcarbamoyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 571906
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CCc1ccccn1)C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-22(5-2)16(24)13-23-12-15(19-20-23)17(25)21(3)11-9-14-8-6-7-10-18-14/h6-8,10,12H,4-5,9,11,13H2,1-3H3
• InChIKey: NGRNAKSDPZXDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3173939
• LogD (pH = 7.4): 0.36078238
• Log P: 0.36136684
• Molar Refractivity: 105.6485 cm^3
• Polarizability: 35.617176 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.23
• LOG S: -0.67
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8