(2S)-3-(4-hydroxyphenyl)-2-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamido]propanamide

• ChemBase ID: 584122
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N4O4/c19-17(25)15(9-11-5-7-12(23)8-6-11)20-16(24)10-22-18(26)13-3-1-2-4-14(13)21-22/h1-8,15,21,23H,9-10H2,(H2,19,25)(H,20,24)/t15-/m0/s1
• InChIKey: VDGFKVPKAUCSEI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[2-(3-oxo-1H-indazol-2-yl)acetamido]propanamide
• Synonyms: N-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.447388 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.394138
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.313625
• LogD (pH = 7.4): 1.3094534
• Log P: 1.3138021
• Molar Refractivity: 95.4598 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 130.21 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 4
• Log P: 0.69
• LOG S: -1.79