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

• ChemBase ID: 650417
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(n3cnnc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C14H15N7O/c22-14(10-1-2-12-13(7-10)18-19-17-12)20-5-3-11(4-6-20)21-8-15-16-9-21/h1-2,7-9,11H,3-6H2,(H,17,18,19)
• InChIKey: BTIJMEWGIRRXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4471819
• LogD (pH = 7.4): -0.507355
• Log P: -0.44608855
• Molar Refractivity: 82.5186 cm^3
• Polarizability: 30.630466 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -2.17
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 2