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

• ChemBase ID: 426879
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(c3c(c4c(C)cccc4)cn[nH]3)CCC1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H21N5O3/c1-14-5-2-3-7-17(14)18-12-23-24-21(18)16-6-4-10-26(13-16)22(28)15-8-9-20-19(11-15)25-30-27(20)29/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3,(H,23,24)
• InChIKey: TZWVRPMXKZNAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8791342
• LogD (pH = 7.4): 1.8791991
• Log P: 1.8792
• Molar Refractivity: 135.3152 cm^3
• Polarizability: 43.87678 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: 2.81
• LOG S: -5.59
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 3