5-methyl-1-(3-methylphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one

• ChemBase ID: 668044
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H20N6O2/c1-13-6-5-7-15(10-13)26-11-14(2)25(12-18(26)27)20(28)17-9-4-3-8-16(17)19-21-23-24-22-19/h3-10,14H,11-12H2,1-2H3,(H,21,22,23,24)
• InChIKey: YFWFHYSQPDPKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-methylphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 5-methyl-1-(3-methylphenyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• Synonyms: 5-methyl-1-(3-methylphenyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1329427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89699686
• LogD (pH = 7.4): 0.48414233
• Log P: 2.086621
• Molar Refractivity: 117.2608 cm^3
• Polarizability: 39.54552 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.78
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3