2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 655884
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(N2CC(c3c(cn[nH]3)CC)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H21N5/c1-3-13-10-19-21-16(13)15-5-4-8-22(11-15)17-14(9-18)7-6-12(2)20-17/h6-7,10,15H,3-5,8,11H2,1-2H3,(H,19,21)
• InChIKey: OLZPBLPQTCUQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.4222355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.85742
• LogD (pH = 7.4): 2.8624442
• Log P: 2.8625085
• Molar Refractivity: 88.9272 cm^3
• Polarizability: 32.572342 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.24