1-(3-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 707910
• Molecular Formular: C13H17ClN6
• Molecular Mass: 292.76728
• Monoisotopic Mass: 292.12032225
• SMILES: N1(c2ncccc2Cl)CCN(CCn2ncnc2)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C13H17ClN6/c14-12-2-1-3-16-13(12)19-7-4-18(5-8-19)6-9-20-11-15-10-17-20/h1-3,10-11H,4-9H2
• InChIKey: ILEUMVOSNRZWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(3-chloro-2-pyridinyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.34411478
• LogD (pH = 7.4): 1.3923907
• Log P: 1.4523003
• Molar Refractivity: 91.6646 cm^3
• Polarizability: 29.772835 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -1.07
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4