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

• ChemBase ID: 360309
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1ccccc1Cl)CC
• InChI: InChI=1S/C16H20ClN5O2/c1-3-21(4-2)15(23)11-22-10-14(19-20-22)16(24)18-9-12-7-5-6-8-13(12)17/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,24)
• InChIKey: FELVPDBULSFJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.626593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6409229
• LogD (pH = 7.4): 1.6409004
• Log P: 1.6409233
• Molar Refractivity: 103.5363 cm^3
• Polarizability: 34.73131 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: 2.13
• LOG S: -3.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5