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

• ChemBase ID: 695494
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(n[nH]c1[C@H]1C[C@@H](N)CCC1)C1CCOCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C13H22N4O/c14-11-3-1-2-10(8-11)13-15-12(16-17-13)9-4-6-18-7-5-9/h9-11H,1-8,14H2,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: FNMQUSWQVAMNPO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]cyclohexan-1-amine
• Synonyms: (1S*,3R*)-3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.793162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0138931
• LogD (pH = 7.4): -1.517876
• Log P: 0.43448114
• Molar Refractivity: 71.2645 cm^3
• Polarizability: 27.119751 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -0.06
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2