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

• ChemBase ID: 531750
• Molecular Formular: C14H25N5O3
• Molecular Mass: 311.38
• Monoisotopic Mass: 311.19573969
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C14H25N5O3/c1-5-18(6-2)13(21)8-19-7-11(16-17-19)14(22)15-12(9-20)10(3)4/h7,10,12,20H,5-6,8-9H2,1-4H3,(H,15,22)
• InChIKey: OUGBOPNDWPEUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-(1-hydroxy-3-methylbutan-2-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[1-(hydroxymethyl)-2-methylpropyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7936325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.073626615
• LogD (pH = 7.4): -0.07364186
• Log P: -0.07362631
• Molar Refractivity: 93.8256 cm^3
• Polarizability: 31.275345 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -2.35
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5