1-[(diethylcarbamoyl)methyl]-N-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 393193
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1cccc2c1cccc2)CC
• InChI: InChI=1S/C20H23N5O2/c1-3-24(4-2)19(26)14-25-13-18(22-23-25)20(27)21-12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,13H,3-4,12,14H2,1-2H3,(H,21,27)
• InChIKey: CSOITOKEUQBIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.026355
• LogD (pH = 7.4): 2.0263343
• Log P: 2.0263553
• Molar Refractivity: 115.1817 cm^3
• Polarizability: 40.29107 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.23
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5