1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

• ChemBase ID: 382119
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(nonc1C)N1CCN(Cc2c(n[nH]c2)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1nonc1N1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N6O3/c1-12-18(22-27-21-12)24-6-4-23(5-7-24)10-14-9-19-20-17(14)13-2-3-15-16(8-13)26-11-25-15/h2-3,8-9H,4-7,10-11H2,1H3,(H,19,20)
• InChIKey: MBMUSSNUEKJFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477506
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.521556
• LogD (pH = 7.4): 1.8105308
• Log P: 1.9280485
• Molar Refractivity: 100.6434 cm^3
• Polarizability: 38.16859 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -2.67
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 4