N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 686564
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1ccc(CN2C(C(=O)NCC2)C)cc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1ccc(cc1)CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H24N6O2/c1-4-15-20-18(22-23(15)3)21-17(26)14-7-5-13(6-8-14)11-24-10-9-19-16(25)12(24)2/h5-8,12H,4,9-11H2,1-3H3,(H,19,25)(H,21,22,26)
• InChIKey: JLMMEFCZQIHJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7228469
• LogD (pH = 7.4): 1.5124636
• Log P: 1.5422105
• Molar Refractivity: 112.5537 cm^3
• Polarizability: 37.3076 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5