2-{[(3-methoxyphenyl)methyl](methyl)amino}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 838436
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1cc(OC)ccc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)CN(C(c1c(C)nn(c1C)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-11-15(12(2)20(4)18-11)16(17(21)22)19(3)10-13-7-6-8-14(9-13)23-5/h6-9,16H,10H2,1-5H3,(H,21,22)
• InChIKey: BRVNOVLEALFUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-methoxyphenyl)methyl](methyl)amino}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: {[(3-methoxyphenyl)methyl](methyl)amino}(trimethylpyrazol-4-yl)acetic acid
• Synonyms: [(3-methoxybenzyl)(methyl)amino](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0254704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7944835
• LogD (pH = 7.4): -0.82610047
• Log P: -0.7951144
• Molar Refractivity: 100.151 cm^3
• Polarizability: 33.936726 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -5.92
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6