(2S)-3-phenyl-2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 715913
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nnn(c1)[C@H](C(=O)N)Cc1ccccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-2-9-22-10-8-19-17(22)14-12-23(21-20-14)15(16(18)24)11-13-6-4-3-5-7-13/h3-8,10,12,15H,2,9,11H2,1H3,(H2,18,24)/t15-/m0/s1
• InChIKey: XQNGYVNIDFOQJI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: (2S)-3-phenyl-2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2465498
• LogD (pH = 7.4): 2.310624
• Log P: 2.3115182
• Molar Refractivity: 112.1918 cm^3
• Polarizability: 35.127106 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.31
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7