5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 865759
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H20N6O/c24-17(13-5-6-15-16(12-13)20-21-19-15)23-10-2-1-4-14(23)7-11-22-9-3-8-18-22/h3,5-6,8-9,12,14H,1-2,4,7,10-11H2,(H,19,20,21)
• InChIKey: RODFFDNGZUIQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7979774
• LogD (pH = 7.4): 1.737474
• Log P: 1.7989485
• Molar Refractivity: 102.5999 cm^3
• Polarizability: 35.167816 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.59
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4