(4S)-4-acetamido-4-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase ID: 604055
• Molecular Formular: C12H21N5O2
• Molecular Mass: 267.32744
• Monoisotopic Mass: 267.16952494
• SMILES: n1c([nH]nc1CC(C)C)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(Cc1n[nH]c(n1)[C@@H](NC(=O)C)CCC(=O)N)C
• InChI: InChI=1S/C12H21N5O2/c1-7(2)6-11-15-12(17-16-11)9(14-8(3)18)4-5-10(13)19/h7,9H,4-6H2,1-3H3,(H2,13,19)(H,14,18)(H,15,16,17)/t9-/m0/s1
• InChIKey: LSBZLVHUTNQJCA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-4-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC Traditional name: (4S)-4-acetamido-4-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]butanamide
• Synonyms: (4S)-4-(acetylamino)-4-(3-isobutyl-1H-1,2,4-triazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.994177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.073232904
• LogD (pH = 7.4): -0.02077637
• Log P: 0.0746243
• Molar Refractivity: 71.6711 cm^3
• Polarizability: 27.066816 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.4
• LOG S: -2.12
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7