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

• ChemBase ID: 587843
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)cn(nc1)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnn(c1)Cc1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H20N4O3/c21-19(26)18(10-14-6-8-17(25)9-7-14)23-20(27)16-11-22-24(13-16)12-15-4-2-1-3-5-15/h1-9,11,13,18,25H,10,12H2,(H2,21,26)(H,23,27)/t18-/m0/s1
• InChIKey: YGRXWUSBHGUMAB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503908
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7924069
• LogD (pH = 7.4): 1.7890756
• Log P: 1.7924613
• Molar Refractivity: 112.5497 cm^3
• Polarizability: 38.270607 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -2.51
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 7