2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol

• ChemBase ID: 826799
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(ccc(c1)C)O)C)C
• Canonical SMILES: CN(Cc1cc(C)ccc1O)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3O/c1-12-7-8-17(21)15(10-12)11-20(4)9-5-6-16-13(2)18-19-14(16)3/h7-8,10,21H,5-6,9,11H2,1-4H3,(H,18,19)
• InChIKey: DOIJKWATCNGTDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol
• IUPAC Traditional name: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol
• Synonyms: 2-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-4-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.643493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18411572
• LogD (pH = 7.4): 1.0398319
• Log P: 2.1103258
• Molar Refractivity: 89.02 cm^3
• Polarizability: 33.282303 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -1.88
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6