(2S)-3-(4-hydroxyphenyl)-2-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide

• ChemBase ID: 472827
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1(c2cc(C(=O)N[C@H](C(=O)N)Cc3ccc(cc3)O)ccc2)cnnc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cccc(c1)n1cnnc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H17N5O3/c19-17(25)16(8-12-4-6-15(24)7-5-12)22-18(26)13-2-1-3-14(9-13)23-10-20-21-11-23/h1-7,9-11,16,24H,8H2,(H2,19,25)(H,22,26)/t16-/m0/s1
• InChIKey: UGLMXQSSWLPDEQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[3-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[3-(1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• Synonyms: N-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4426624
• LogD (pH = 7.4): 0.43945405
• Log P: 0.442841
• Molar Refractivity: 107.1983 cm^3
• Polarizability: 36.3142 Å^3
• Polar Surface Area: 123.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.56
• LOG S: -1.66
• Polar Surface Area: 123.13 Å^2
• Rotatable Bonds: 6