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

• ChemBase ID: 320671
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CCN1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C19H28N6O2/c1-15-4-3-5-16(14-15)25-12-10-24(11-13-25)9-7-18(26)20-8-6-17-21-22-19(27)23(17)2/h3-5,14H,6-13H2,1-2H3,(H,20,26)(H,22,27)
• InChIKey: CGYXHXYCGRSVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.978148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4202156
• LogD (pH = 7.4): 0.35226315
• Log P: 1.0776402
• Molar Refractivity: 105.2834 cm^3
• Polarizability: 39.697315 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.9
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 7