3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 355344
• Molecular Formular: C12H17N5
• Molecular Mass: 231.29688
• Monoisotopic Mass: 231.14839557
• SMILES: n1c(n[nH]c1CCCn1c(ncc1)C)C1CC1
• Canonical SMILES: Cc1nccn1CCCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H17N5/c1-9-13-6-8-17(9)7-2-3-11-14-12(16-15-11)10-4-5-10/h6,8,10H,2-5,7H2,1H3,(H,14,15,16)
• InChIKey: VNAOHTPKPOIDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[3-(2-methylimidazol-1-yl)propyl]-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.396278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40706638
• LogD (pH = 7.4): 1.2576181
• Log P: 1.5097369
• Molar Refractivity: 66.6293 cm^3
• Polarizability: 24.51753 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.32
• LOG S: -1.93
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5