N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

• ChemBase ID: 424283
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: n1c(n[nH]c1CCCNC(=O)C)C1CC1
• Canonical SMILES: CC(=O)NCCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H16N4O/c1-7(15)11-6-2-3-9-12-10(14-13-9)8-4-5-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)
• InChIKey: CXMWLTDUVPLITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]acetamide
• Synonyms: N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.720089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5053594
• LogD (pH = 7.4): 0.48598555
• Log P: 0.5057031
• Molar Refractivity: 57.6417 cm^3
• Polarizability: 21.416561 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.24
• LOG S: -0.97
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5