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

• ChemBase ID: 650464
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C15H18N6O2/c1-9(2)12-14(22)16-7-8-21(12)15(23)11-6-4-3-5-10(11)13-17-19-20-18-13/h3-6,9,12H,7-8H2,1-2H3,(H,16,22)(H,17,18,19,20)
• InChIKey: CGWQSODILUKZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1329327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4583808
• LogD (pH = 7.4): -0.87122947
• Log P: 0.7312496
• Molar Refractivity: 96.616 cm^3
• Polarizability: 31.913311 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.44
• LOG S: -1.57
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3