N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 491609
• Molecular Formular: C11H17N7O2
• Molecular Mass: 279.29838
• Monoisotopic Mass: 279.14437282
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1[nH]nnc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C11H17N7O2/c1-8(14-11(19)9-6-12-17-15-9)10-16-13-7-18(10)4-3-5-20-2/h6-8H,3-5H2,1-2H3,(H,14,19)(H,12,15,17)
• InChIKey: OIXYEAPUPYUTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1512527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6702417
• LogD (pH = 7.4): -2.7011774
• Log P: -1.5849861
• Molar Refractivity: 74.3651 cm^3
• Polarizability: 26.438797 Å^3
• Polar Surface Area: 110.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.24
• LOG S: -1.49
• Polar Surface Area: 110.61 Å^2
• Rotatable Bonds: 7