(2S)-4-methyl-2-(1H-1,2,3-triazol-5-ylformamido)pentanamide

• ChemBase ID: 512803
• Molecular Formular: C9H15N5O2
• Molecular Mass: 225.2477
• Monoisotopic Mass: 225.12257475
• SMILES: c1(C(=O)N[C@H](C(=O)N)CC(C)C)[nH]nnc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C9H15N5O2/c1-5(2)3-6(8(10)15)12-9(16)7-4-11-14-13-7/h4-6H,3H2,1-2H3,(H2,10,15)(H,12,16)(H,11,13,14)/t6-/m0/s1
• InChIKey: HYKRRINAKJJHQX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(1H-1,2,3-triazol-5-ylformamido)pentanamide
• IUPAC Traditional name: (2S)-4-methyl-2-(3H-1,2,3-triazol-4-ylformamido)pentanamide
• Synonyms: N~2~-(1H-1,2,3-triazol-5-ylcarbonyl)-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.149655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.70064074
• LogD (pH = 7.4): -1.7324178
• Log P: -0.61521345
• Molar Refractivity: 58.0293 cm^3
• Polarizability: 21.4764 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.09
• LOG S: -2.08
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5