(2S)-3-(1H-imidazol-4-yl)-2-{4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid

• ChemBase ID: 834617
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(c2nnn(c2)[C@H](C(=O)O)Cc2nc[nH]c2)nc2c(n1C(C)C)cccc2
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1nc2c(n1C(C)C)cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H19N7O2/c1-11(2)25-15-6-4-3-5-13(15)21-17(25)14-9-24(23-22-14)16(18(26)27)7-12-8-19-10-20-12/h3-6,8-11,16H,7H2,1-2H3,(H,19,20)(H,26,27)/t16-/m0/s1
• InChIKey: UQNMSBDQJQRQOH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-{4-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-[4-(1-isopropyl-1,3-benzodiazol-2-yl)-1,2,3-triazol-1-yl]propanoic acid
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-2-[4-(1-isopropyl-1H-benzimidazol-2-yl)-1H-1,2,3-triazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.050318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0215248
• LogD (pH = 7.4): 0.16359101
• Log P: 1.0450516
• Molar Refractivity: 118.5971 cm^3
• Polarizability: 38.750828 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.86
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 6