4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 466071
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12c(CN3CCC(c4n[nH]cc4C)CC3)cccc1non2
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H19N5O/c1-11-9-17-18-15(11)12-5-7-21(8-6-12)10-13-3-2-4-14-16(13)20-22-19-14/h2-4,9,12H,5-8,10H2,1H3,(H,17,18)
• InChIKey: BZYVTHJWFCBOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.384714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.500946
• LogD (pH = 7.4): 1.2207276
• Log P: 2.483343
• Molar Refractivity: 85.7938 cm^3
• Polarizability: 32.90005 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -1.96
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3