2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 667356
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H22N6/c22-15-20-6-2-7-23-21(20)26-12-10-25(11-13-26)16-18-4-1-5-19(14-18)17-27-9-3-8-24-27/h1-9,14H,10-13,16-17H2
• InChIKey: LQBWPPOLUMKAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-{4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2502891
• LogD (pH = 7.4): 2.7891452
• Log P: 3.038097
• Molar Refractivity: 118.5435 cm^3
• Polarizability: 40.164814 Å^3
• Polar Surface Area: 60.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -2.68
• Polar Surface Area: 60.98 Å^2
• Rotatable Bonds: 5