methyl (2S)-3-phenyl-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}propanoate

• ChemBase ID: 319173
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nnn(c1)CCCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-22(28)19(15-18-11-6-3-7-12-18)23-21(27)20-16-26(25-24-20)14-8-13-17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-15H2,1H3,(H,23,27)/t19-/m0/s1
• InChIKey: ZVSFGLLMMPPRHF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-phenyl-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2S)-3-phenyl-2-{[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]formamido}propanoate
• Synonyms: methyl N-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7870674
• LogD (pH = 7.4): 3.7870514
• Log P: 3.7870677
• Molar Refractivity: 120.8567 cm^3
• Polarizability: 41.797455 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -6.09
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9