1-[(2S)-2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 435846
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(nc(n[nH]1)CC(C)C)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CC(Cc1n[nH]c(n1)[C@@H]1CCCN1C(=O)C)C
• InChI: InChI=1S/C12H20N4O/c1-8(2)7-11-13-12(15-14-11)10-5-4-6-16(10)9(3)17/h8,10H,4-7H2,1-3H3,(H,13,14,15)/t10-/m0/s1
• InChIKey: ILGDITQZPLXEOO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
• Synonyms: 5-[(2S)-1-acetylpyrrolidin-2-yl]-3-isobutyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.9829154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4865117
• LogD (pH = 7.4): 1.3903095
• Log P: 1.487938
• Molar Refractivity: 66.7476 cm^3
• Polarizability: 25.083487 Å^3
• Polar Surface Area: 61.88 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -2.48
• Polar Surface Area: 61.88 Å^2