1-{5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 522817
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O2/c1-13(25)17-9-18(22-21-17)19(26)23-2-4-24(5-3-23)20-10-14-6-15(11-20)8-16(7-14)12-20/h9,14-16H,2-8,10-12H2,1H3,(H,21,22)
• InChIKey: XEOANOJYMHTGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4548326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0256932
• LogD (pH = 7.4): 0.5495594
• Log P: 0.6678434
• Molar Refractivity: 100.1924 cm^3
• Polarizability: 38.131084 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.35
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3