2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2-methylphenyl)acetic acid

• ChemBase ID: 452809
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1([nH]nc(c1)CN(C(c1c(C)cccc1)C(=O)O)C)C1CC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-11-5-3-4-6-14(11)16(17(21)22)20(2)10-13-9-15(19-18-13)12-7-8-12/h3-6,9,12,16H,7-8,10H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: BYGZZUIIUDGNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(2-methylphenyl)acetic acid
• IUPAC Traditional name: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(2-methylphenyl)acetic acid
• Synonyms: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](2-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0329714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75878316
• LogD (pH = 7.4): -0.22137849
• Log P: 0.80695385
• Molar Refractivity: 85.5927 cm^3
• Polarizability: 32.607216 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: 3.56
• LOG S: -6.49
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6