2-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenoxy]acetic acid

• ChemBase ID: 563184
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(cn(nc1)C)CN(Cc1c(OCC(=O)O)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccc1OCC(=O)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-14(2)9-21(11-15-8-19-20(3)10-15)12-16-6-4-5-7-17(16)24-13-18(22)23/h4-8,10,14H,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: BYDFWUQEPLXQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenoxyacetic acid
• Synonyms: [2-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2280788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09897127
• LogD (pH = 7.4): -0.16097139
• Log P: -0.099604025
• Molar Refractivity: 104.4087 cm^3
• Polarizability: 35.933388 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -5.84
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 9