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

• ChemBase ID: 790072
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1[nH]nc(c1)c1ccncc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H17N5O3/c19-17(25)15(9-11-1-3-13(24)4-2-11)21-18(26)16-10-14(22-23-16)12-5-7-20-8-6-12/h1-8,10,15,24H,9H2,(H2,19,25)(H,21,26)(H,22,23)/t15-/m0/s1
• InChIKey: TUMDOUUCZCFKEJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105331
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.6707035
• LogD (pH = 7.4): 0.67123246
• Log P: 0.6797165
• Molar Refractivity: 95.2059 cm^3
• Polarizability: 36.96487 Å^3
• Polar Surface Area: 133.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.46
• LOG S: -2.1
• Polar Surface Area: 133.99 Å^2
• Rotatable Bonds: 6