[2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)phenyl]methyl acetate

• ChemBase ID: 821424
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(c(ccn1)CNCc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1ccnn1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-8-13(2)18(11-23-15(4)22)14(3)17(12)10-19-9-16-6-7-20-21(16)5/h6-8,19H,9-11H2,1-5H3
• InChIKey: OXHNNHAINWNVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)phenyl]methyl acetate
• IUPAC Traditional name: [2,4,6-trimethyl-3-({[(2-methylpyrazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
• Synonyms: 2,4,6-trimethyl-3-({[(1-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)benzyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18028256
• LogD (pH = 7.4): 1.9028864
• Log P: 2.8179688
• Molar Refractivity: 103.7905 cm^3
• Polarizability: 35.271038 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.16
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7