4-(4-propyl-1H-1,2,3-triazol-1-yl)-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine

• ChemBase ID: 419680
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1n(cc(n1)CCC)C1CCN(C(=O)c2ccc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N6O/c1-2-3-17-14-26(24-22-17)18-9-12-25(13-10-18)20(27)16-6-4-15(5-7-16)19-8-11-21-23-19/h4-8,11,14,18H,2-3,9-10,12-13H2,1H3,(H,21,23)
• InChIKey: ADRBEKSOIANYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-propyl-1H-1,2,3-triazol-1-yl)-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(4-propyl-1,2,3-triazol-1-yl)-1-[4-(2H-pyrazol-3-yl)benzoyl]piperidine
• Synonyms: 4-(4-propyl-1H-1,2,3-triazol-1-yl)-1-[4-(1H-pyrazol-5-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2758362
• LogD (pH = 7.4): 2.2759705
• Log P: 2.27599
• Molar Refractivity: 116.2317 cm^3
• Polarizability: 40.358467 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.22
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5