(2S)-2-amino-3-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase ID: 702961
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: n1(NC(=O)[C@H](CC2CCCCC2)N)cnnc1
• Canonical SMILES: N[C@H](C(=O)Nn1cnnc1)CC1CCCCC1
• InChI: InChI=1S/C11H19N5O/c12-10(6-9-4-2-1-3-5-9)11(17)15-16-7-13-14-8-16/h7-10H,1-6,12H2,(H,15,17)/t10-/m0/s1
• InChIKey: FVROJJANCLFDGW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-cyclohexyl-N-(1,2,4-triazol-4-yl)propanamide
• Synonyms: 3-cyclohexyl-N~1~-4H-1,2,4-triazol-4-yl-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3286557
• LogD (pH = 7.4): -1.7551699
• Log P: -0.5955239
• Molar Refractivity: 67.0336 cm^3
• Polarizability: 24.859407 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -1.59
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4