3-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 679829
• Molecular Formular: C14H20N6O3
• Molecular Mass: 320.347
• Monoisotopic Mass: 320.15968853
• SMILES: n1c([nH]nc1N)C(=O)NCCC1OCCN(Cc2occc2)C1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C14H20N6O3/c15-14-17-12(18-19-14)13(21)16-4-3-11-9-20(5-7-23-11)8-10-2-1-6-22-10/h1-2,6,11H,3-5,7-9H2,(H,16,21)(H3,15,17,18,19)
• InChIKey: UURXJDAURPPIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.983497
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4996709
• LogD (pH = 7.4): -0.56268483
• Log P: -0.5807257
• Molar Refractivity: 85.6509 cm^3
• Polarizability: 31.186018 Å^3
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.01
• LOG S: -1.98
• Polar Surface Area: 122.3 Å^2
• Rotatable Bonds: 6