1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase ID: 655116
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: n1(cnnc1)C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C17H18N6O/c24-17(14-3-1-4-16(11-14)23-8-2-7-20-23)21-9-5-15(6-10-21)22-12-18-19-13-22/h1-4,7-8,11-13,15H,5-6,9-10H2
• InChIKey: AYAHKQJHHQASBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)benzoyl]-4-(1,2,4-triazol-4-yl)piperidine
• Synonyms: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31137463
• LogD (pH = 7.4): 0.3116896
• Log P: 0.3116936
• Molar Refractivity: 92.8802 cm^3
• Polarizability: 34.249138 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.26
• LOG S: -2.64
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3