3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase ID: 832469
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-4-3-5-15(12-13)24-10-8-23(9-11-24)7-6-16(25)19-14(2)17-20-18(26)22-21-17/h3-5,12,14H,6-11H2,1-2H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: JTBFKJWEXPAMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.569193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2712075
• LogD (pH = 7.4): 0.46246484
• Log P: 0.79265
• Molar Refractivity: 100.1812 cm^3
• Polarizability: 37.86047 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -3.15
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6