4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 680372
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CN(C(=O)CCc2n(cnn2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23N5O2/c1-14-3-5-15(6-4-14)11-22-9-10-23(12-18(22)25)17(24)8-7-16-20-19-13-21(16)2/h3-6,13H,7-12H2,1-2H3
• InChIKey: FOAMBHUOSPZMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(4-methylbenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10907431
• LogD (pH = 7.4): -0.1089026
• Log P: -0.10890042
• Molar Refractivity: 96.4603 cm^3
• Polarizability: 35.820705 Å^3
• Polar Surface Area: 71.33 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: 0.36
• LOG S: -2.0
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5