3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 323944
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(Cc2c(C)cccc2)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H22ClN5O/c1-13-4-2-3-5-14(13)12-22-8-10-23(11-9-22)16(24)7-6-15-19-17(18)21-20-15/h2-5H,6-12H2,1H3,(H,19,20,21)
• InChIKey: KVQHYWDKNWGINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• Synonyms: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-methylbenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4131155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34405702
• LogD (pH = 7.4): 1.8626769
• Log P: 1.940633
• Molar Refractivity: 97.0716 cm^3
• Polarizability: 36.374016 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.65
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5