methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase ID: 352624
• Molecular Formular: C27H25N5O2
• Molecular Mass: 451.5197
• Monoisotopic Mass: 451.20082507
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2/c1-31(19-25-28-29-27(34-25)21-9-5-3-6-10-21)17-22-18-32(2)30-26(22)20-13-15-24(16-14-20)33-23-11-7-4-8-12-23/h3-16,18H,17,19H2,1-2H3
• InChIKey: FKTHKDKYTHPHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1525257
• LogD (pH = 7.4): 4.528825
• Log P: 4.679715
• Molar Refractivity: 154.4759 cm^3
• Polarizability: 52.242523 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.16
• LOG S: -5.3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 8