N-ethyl-2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide

• ChemBase ID: 477247
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1(C(C(=O)N2CCN(CC(=O)NCC)CC2)c2ccccc2)nnnc1C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(n1nnnc1C)c1ccccc1
• InChI: InChI=1S/C18H25N7O2/c1-3-19-16(26)13-23-9-11-24(12-10-23)18(27)17(15-7-5-4-6-8-15)25-14(2)20-21-22-25/h4-8,17H,3,9-13H2,1-2H3,(H,19,26)
• InChIKey: WHWWDUDHBUZCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6767255
• LogD (pH = 7.4): -0.3763156
• Log P: -0.37075704
• Molar Refractivity: 113.6356 cm^3
• Polarizability: 38.412136 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.62
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6