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

• ChemBase ID: 727600
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(c(C2CN(c3nc(C#N)ccc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H21N5/c22-13-19-9-4-10-20(24-19)26-11-5-8-17(15-26)21-18(14-23-25-21)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,17H,5,8,11-12,15H2,(H,23,25)
• InChIKey: QXSOXLOEVHRGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.250235
• LogD (pH = 7.4): 4.250786
• Log P: 4.2507925
• Molar Refractivity: 104.0587 cm^3
• Polarizability: 38.57033 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.91
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 4