2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 649039
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1c(noc1C1CCN(C(=O)C(c2c([nH]nc2C)C)N)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C17H26N6O2/c1-9(2)15-19-16(25-22-15)12-5-7-23(8-6-12)17(24)14(18)13-10(3)20-21-11(13)4/h9,12,14H,5-8,18H2,1-4H3,(H,20,21)
• InChIKey: AYFVIHNQHOEATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7719573
• LogD (pH = 7.4): 0.8024057
• Log P: 1.0919857
• Molar Refractivity: 96.0843 cm^3
• Polarizability: 35.746857 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.82
• LOG S: -2.43
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 4