3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 794425
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(c(C2CN(Cc3c(nccc3)N)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H25N5/c22-21-18(8-4-10-23-21)15-26-11-5-9-17(14-26)20-19(13-24-25-20)12-16-6-2-1-3-7-16/h1-4,6-8,10,13,17H,5,9,11-12,14-15H2,(H2,22,23)(H,24,25)
• InChIKey: XNYPDBAFTRFTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017989011
• LogD (pH = 7.4): 1.7944919
• Log P: 3.013273
• Molar Refractivity: 107.5236 cm^3
• Polarizability: 40.110165 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.07
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5