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

• ChemBase ID: 837782
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1(c(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)cn[nH]1)n1nnnc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-12-4-3-5-14(8-12)10-24-6-7-25(13(2)17(24)27)18(28)15-9-19-21-16(15)26-11-20-22-23-26/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,19,21)
• InChIKey: WBPICZGXCITNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(3-methylphenyl)methyl]-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-methyl-1-[(3-methylphenyl)methyl]-4-[3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carbonyl]piperazin-2-one
• Synonyms: 3-methyl-1-(3-methylbenzyl)-4-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.428986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45559272
• LogD (pH = 7.4): 0.455267
• Log P: 0.45566422
• Molar Refractivity: 104.6843 cm^3
• Polarizability: 37.605633 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -3.67
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4