(2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 506592
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)n(ncc1)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)c1ccnn1C
• InChI: InChI=1S/C14H16N4O3/c1-18-12(6-7-16-18)14(21)17-11(13(15)20)8-9-2-4-10(19)5-3-9/h2-7,11,19H,8H2,1H3,(H2,15,20)(H,17,21)/t11-/m0/s1
• InChIKey: KRWYTEQKMBQHHD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(1-methyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpyrazol-3-yl)formamido]propanamide
• Synonyms: N-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.012068617
• LogD (pH = 7.4): -0.015396111
• Log P: -0.01201066
• Molar Refractivity: 87.8146 cm^3
• Polarizability: 28.726078 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.8
• LOG S: -1.35
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5