5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 314160
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CCC(c3c(cn[nH]3)CC)CC1)cc2)[O-]
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C17H19N5O3/c1-2-11-10-18-19-16(11)12-5-7-21(8-6-12)17(23)13-3-4-15-14(9-13)20-25-22(15)24/h3-4,9-10,12H,2,5-8H2,1H3,(H,18,19)
• InChIKey: VVSMCYUVKNRFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]carbonyl}-2,1,3-benzoxadiazole 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5461622
• LogD (pH = 7.4): 0.54629827
• Log P: 0.5463
• Molar Refractivity: 114.8788 cm^3
• Polarizability: 34.81036 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -4.3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 2