(2S)-2-[3-(diphenylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 686469
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: n1(c(n[nH]c1=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C
• Canonical SMILES: C[C@H](n1c(n[nH]c1=O)C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H17N3O3/c1-12(17(22)23)21-16(19-20-18(21)24)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,20,24)(H,22,23)/t12-/m0/s1
• InChIKey: BNNCHVBDYNWDEE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(diphenylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(diphenylmethyl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: (2S)-2-[3-(diphenylmethyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8950257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6112031
• LogD (pH = 7.4): 0.005290087
• Log P: 3.2216952
• Molar Refractivity: 88.0322 cm^3
• Polarizability: 33.831024 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.21
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 5