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

• ChemBase ID: 865854
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)c2ccc(n3cnnc3)cc2)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-11-19(24-23-18)15-7-9-25(10-8-15)20(27)16-3-5-17(6-4-16)26-12-21-22-13-26/h3-6,11-15H,7-10H2,1-2H3,(H,23,24)
• InChIKey: KTOFTAFPWGBJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8653345
• LogD (pH = 7.4): 1.8662522
• Log P: 1.866264
• Molar Refractivity: 117.3148 cm^3
• Polarizability: 39.68865 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: 1.53
• LOG S: -3.16
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4