2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 679729
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1([nH]nc(c1)CN(C(C(=O)O)c1ccc(cc1)O)C)C1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)O)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N3O3/c1-19(9-12-8-14(18-17-12)10-2-3-10)15(16(21)22)11-4-6-13(20)7-5-11/h4-8,10,15,20H,2-3,9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: ULADVMGXGHJYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: {[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}(4-hydroxyphenyl)acetic acid
• Synonyms: [[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](4-hydroxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7196782
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17291881
• LogD (pH = 7.4): -1.2122061
• Log P: -0.07233692
• Molar Refractivity: 82.5324 cm^3
• Polarizability: 31.464437 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.36
• LOG S: -4.9
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 6