5-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 610491
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: c1(c2nc(n[nH]2)C2CC2)nnn(c1C)Cc1ccccc1
• Canonical SMILES: Cc1n(nnc1c1[nH]nc(n1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C15H16N6/c1-10-13(15-16-14(18-19-15)12-7-8-12)17-20-21(10)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,18,19)
• InChIKey: AGGHKIAFDMNFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzyl-5-methyl-1,2,3-triazol-4-yl)-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 1-benzyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9497337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.023456
• LogD (pH = 7.4): 2.9204948
• Log P: 3.024956
• Molar Refractivity: 102.6954 cm^3
• Polarizability: 30.304611 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.37
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4