1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 472836
• Molecular Formular: C15H22N8O2
• Molecular Mass: 346.38758
• Monoisotopic Mass: 346.18657198
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1nnc2n1CCC2)CC
• InChI: InChI=1S/C15H22N8O2/c1-3-21(4-2)14(24)10-22-9-11(17-20-22)15(25)16-8-13-19-18-12-6-5-7-23(12)13/h9H,3-8,10H2,1-2H3,(H,16,25)
• InChIKey: ZLFKGCZTWXGENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.56654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3955072
• LogD (pH = 7.4): -1.3951638
• Log P: -1.3951329
• Molar Refractivity: 103.4622 cm^3
• Polarizability: 33.50768 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.07
• LOG S: -1.27
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 7