2-[5-methyl-2-(propan-2-yl)-4-(1H-pyrazol-3-yl)phenoxy]acetic acid

• ChemBase ID: 865115
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(cc(c(cc1C)OCC(=O)O)C(C)C)c1n[nH]cc1
• Canonical SMILES: OC(=O)COc1cc(C)c(cc1C(C)C)c1n[nH]cc1
• InChI: InChI=1S/C15H18N2O3/c1-9(2)11-7-12(13-4-5-16-17-13)10(3)6-14(11)20-8-15(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: BJECOUOCBQXFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(propan-2-yl)-4-(1H-pyrazol-3-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-isopropyl-5-methyl-4-(1H-pyrazol-3-yl)phenoxyacetic acid
• Synonyms: [2-isopropyl-5-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8780632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7501328
• LogD (pH = 7.4): 0.15824282
• Log P: 3.2709267
• Molar Refractivity: 76.2894 cm^3
• Polarizability: 30.156893 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -3.27
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5