(1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase ID: 713834
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c([nH]nc1C1CCOCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](c1[nH]nc(n1)C1CCOCC1)Cc1nc[nH]c1
• InChI: InChI=1S/C12H18N6O/c13-10(5-9-6-14-7-15-9)12-16-11(17-18-12)8-1-3-19-4-2-8/h6-8,10H,1-5,13H2,(H,14,15)(H,16,17,18)/t10-/m0/s1
• InChIKey: MKBVCLPAITWVJH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(1H-imidazol-4-yl)-1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC Traditional name: (1S)-2-(1H-imidazol-4-yl)-1-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]ethanamine
• Synonyms: (1S)-2-(1H-imidazol-4-yl)-1-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8074975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1271913
• LogD (pH = 7.4): -1.4761746
• Log P: -1.4193603
• Molar Refractivity: 71.5849 cm^3
• Polarizability: 26.919369 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.23
• LOG S: -0.36
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 4