2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 684193
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1n1cccn1)C)N1CCOCC1
• InChI: InChI=1S/C16H19N3O3/c1-12-3-4-13(14(11-12)19-6-2-5-17-19)15(16(20)21)18-7-9-22-10-8-18/h2-6,11,15H,7-10H2,1H3,(H,20,21)
• InChIKey: UIPITQQXFBVGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: [4-methyl-2-(pyrazol-1-yl)phenyl](morpholin-4-yl)acetic acid
• Synonyms: [4-methyl-2-(1H-pyrazol-1-yl)phenyl](morpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0280242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.004241418
• LogD (pH = 7.4): -1.1413553
• Log P: 0.09362008
• Molar Refractivity: 82.908 cm^3
• Polarizability: 32.218235 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -4.94
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4