5-chloro-2-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 697270
• Molecular Formular: C17H18ClN7
• Molecular Mass: 355.82472
• Monoisotopic Mass: 355.13122129
• SMILES: c1(N2CCN(Cc3ccc(n4ncnc4)cc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C17H18ClN7/c18-15-9-20-17(21-10-15)24-7-5-23(6-8-24)11-14-1-3-16(4-2-14)25-13-19-12-22-25/h1-4,9-10,12-13H,5-8,11H2
• InChIKey: WPCGHPFLFJQQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 5-chloro-2-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4843537
• LogD (pH = 7.4): 2.0934875
• Log P: 2.4115016
• Molar Refractivity: 100.1002 cm^3
• Polarizability: 37.359108 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -2.41
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4