(2S)-2-amino-4-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase ID: 557701
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(nn(c1CC[C@@H](C(=O)O)N)CC1CCCCC1)c1ccncc1
• Canonical SMILES: OC(=O)[C@H](CCc1nc(nn1CC1CCCCC1)c1ccncc1)N
• InChI: InChI=1S/C18H25N5O2/c19-15(18(24)25)6-7-16-21-17(14-8-10-20-11-9-14)22-23(16)12-13-4-2-1-3-5-13/h8-11,13,15H,1-7,12,19H2,(H,24,25)/t15-/m0/s1
• InChIKey: CIZFFODQLLODKS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[2-(cyclohexylmethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: (2S)-2-amino-4-[1-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.425343
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2325149
• LogD (pH = 7.4): -0.23266876
• Log P: -0.23061706
• Molar Refractivity: 116.2194 cm^3
• Polarizability: 37.121326 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -6.16
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 7