5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid

• ChemBase ID: 355601
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1cn(nc1)CC)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C16H21N3O3/c1-4-19-11-13(8-17-19)10-18(2)9-12-5-6-15(22-3)14(7-12)16(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: UUOCEOBVIJVXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({[(1-ethylpyrazol-4-yl)methyl](methyl)amino}methyl)-2-methoxybenzoic acid
• Synonyms: 5-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2990754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79362273
• LogD (pH = 7.4): -0.9122617
• Log P: -0.79611796
• Molar Refractivity: 96.5847 cm^3
• Polarizability: 32.229576 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -2.78
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7