5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 694715
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H17N7O/c16-15-19-13(20-21-15)14(23)22-7-3-4-9(8-22)12-17-10-5-1-2-6-11(10)18-12/h1-2,5-6,9H,3-4,7-8H2,(H,17,18)(H3,16,19,20,21)
• InChIKey: TYCWOBZFVVYUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.850991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7507693
• LogD (pH = 7.4): 0.8198281
• Log P: 0.9512401
• Molar Refractivity: 86.9083 cm^3
• Polarizability: 32.63042 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: -2.79
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 2