5-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 498670
• Molecular Formular: C19H17Cl2N5
• Molecular Mass: 386.27778
• Monoisotopic Mass: 385.08610093
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17Cl2N5/c20-15-6-4-14(5-7-15)18-13-22-24-19(23-18)26-10-8-25(9-11-26)17-3-1-2-16(21)12-17/h1-7,12-13H,8-11H2
• InChIKey: CCCMYFHPVYXQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.836083
• LogD (pH = 7.4): 4.836199
• Log P: 4.8362
• Molar Refractivity: 107.8826 cm^3
• Polarizability: 40.846516 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -6.17
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3