(2S)-2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 850321
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C17H23N5O3/c1-4-22-11(3)15(10(2)21-22)20-17(25)19-14(16(18)24)9-12-5-7-13(23)8-6-12/h5-8,14,23H,4,9H2,1-3H3,(H2,18,24)(H2,19,20,25)/t14-/m0/s1
• InChIKey: KKARHTJUDLFXMP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]carbonyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497972
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8085211
• LogD (pH = 7.4): 0.80581325
• Log P: 0.8092522
• Molar Refractivity: 106.8882 cm^3
• Polarizability: 35.413864 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.13
• LOG S: -2.1
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 6