(1s,4s)-4-{4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase ID: 710664
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(c2nc(n[nH]2)C2COCC2)nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C14H21N7O/c15-10-1-3-11(4-2-10)21-7-12(17-20-21)14-16-13(18-19-14)9-5-6-22-8-9/h7,9-11H,1-6,8,15H2,(H,16,18,19)/t9?,10-,11+
• InChIKey: SLLWHDWHUANBOD-FGWVZKOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{4-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• Synonyms: (cis-4-{4-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.753789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4270916
• LogD (pH = 7.4): -1.4106281
• Log P: -0.942397
• Molar Refractivity: 103.8708 cm^3
• Polarizability: 31.519258 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.71
• LOG S: -1.11
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3