1-[(diethylcarbamoyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 329832
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1scnc1C)CC
• InChI: InChI=1S/C15H22N6O2S/c1-4-20(5-2)14(22)9-21-8-12(18-19-21)15(23)16-7-6-13-11(3)17-10-24-13/h8,10H,4-7,9H2,1-3H3,(H,16,23)
• InChIKey: NKXVPWKZIKPMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24781391
• LogD (pH = 7.4): 0.24811918
• Log P: 0.24814214
• Molar Refractivity: 103.1809 cm^3
• Polarizability: 34.28483 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.34
• LOG S: -3.5
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6