2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-2-phenylacetic acid

• ChemBase ID: 517430
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(C(C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-14(12(2)18-17-11)9-10-19(3)15(16(20)21)13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: DPFWBIKLPZSWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}-2-phenylacetic acid
• IUPAC Traditional name: {[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}(phenyl)acetic acid
• Synonyms: [[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino](phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.228103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47938415
• LogD (pH = 7.4): -0.47897342
• Log P: -0.47813848
• Molar Refractivity: 83.2268 cm^3
• Polarizability: 31.416054 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -5.88
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6