2-(3-hydroxyphenyl)-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

• ChemBase ID: 493000
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: N(C(c1cc(O)ccc1)C(=O)O)(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(c1cccc(c1)O)C(=O)O)Cc1n[nH]cc1
• InChI: InChI=1S/C13H15N3O3/c1-16(8-10-5-6-14-15-10)12(13(18)19)9-3-2-4-11(17)7-9/h2-7,12,17H,8H2,1H3,(H,14,15)(H,18,19)
• InChIKey: KWNFVOXMRVZFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-2-[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• IUPAC Traditional name: (3-hydroxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid
• Synonyms: (3-hydroxyphenyl)[methyl(1H-pyrazol-3-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.557639
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7228504
• LogD (pH = 7.4): -1.8972232
• Log P: -0.5071522
• Molar Refractivity: 70.1893 cm^3
• Polarizability: 26.756588 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.31
• LOG S: -3.71
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 5