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

• ChemBase ID: 861734
• Molecular Formular: C15H21N7O2
• Molecular Mass: 331.37294
• Monoisotopic Mass: 331.17567295
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1cnccn1)C)CC
• InChI: InChI=1S/C15H21N7O2/c1-4-21(5-2)14(23)11-22-10-13(18-19-22)15(24)20(3)9-12-8-16-6-7-17-12/h6-8,10H,4-5,9,11H2,1-3H3
• InChIKey: PSMMZPDRZXWKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0933213
• LogD (pH = 7.4): -1.0933183
• Log P: -1.0933183
• Molar Refractivity: 98.7922 cm^3
• Polarizability: 32.925964 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -2.65
• LOG S: -0.66
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7