2,6-dimethyl-4-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate

• ChemBase ID: 863071
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(cc(cc1C)CNC(Cn1nccc1)C)C)OC(=O)C
• Canonical SMILES: CC(Cn1cccn1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12-8-16(9-13(2)17(12)22-15(4)21)10-18-14(3)11-20-7-5-6-19-20/h5-9,14,18H,10-11H2,1-4H3
• InChIKey: CYOOCMOHCXHBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-({[1-(1H-pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate
• IUPAC Traditional name: 2,6-dimethyl-4-({[1-(pyrazol-1-yl)propan-2-yl]amino}methyl)phenyl acetate
• Synonyms: 2,6-dimethyl-4-({[1-methyl-2-(1H-pyrazol-1-yl)ethyl]amino}methyl)phenyl acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25893214
• LogD (pH = 7.4): 1.1563755
• Log P: 2.8118544
• Molar Refractivity: 97.932 cm^3
• Polarizability: 33.4948 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: 2.51
• LOG S: -2.53
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7