2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 578270
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cn1nc(cc1N)C
• InChI: InChI=1S/C14H20N6O/c1-10-7-12(15)20(18-10)9-13(21)19-6-2-3-11(8-19)14-16-4-5-17-14/h4-5,7,11H,2-3,6,8-9,15H2,1H3,(H,16,17)
• InChIKey: OSSMGNIGFXAQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4374299
• LogD (pH = 7.4): -0.70158356
• Log P: -0.6585617
• Molar Refractivity: 90.2445 cm^3
• Polarizability: 29.840656 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.38
• LOG S: -2.29
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3