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

• ChemBase ID: 471046
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C23H25N5O3/c1-27(15-17-5-8-19(9-6-17)28-12-4-11-24-28)16-23-25-22(26-31-23)14-18-7-10-20(29-2)21(13-18)30-3/h4-13H,14-16H2,1-3H3
• InChIKey: RSYBDFXNAYPJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.487453
• LogD (pH = 7.4): 3.485341
• Log P: 3.538096
• Molar Refractivity: 119.7908 cm^3
• Polarizability: 45.541237 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.88
• LOG S: -3.36
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 7