1-{1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 327076
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: n1(cnc2c1cccc2)C(c1nc(n[nH]1)CC(C)C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C15H19N5/c1-10(2)8-14-17-15(19-18-14)11(3)20-9-16-12-6-4-5-7-13(12)20/h4-7,9-11H,8H2,1-3H3,(H,17,18,19)
• InChIKey: TUQYEWLZCLKEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{1-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• Synonyms: 1-[1-(3-isobutyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.390364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1978967
• LogD (pH = 7.4): 3.465995
• Log P: 3.4756398
• Molar Refractivity: 79.5611 cm^3
• Polarizability: 31.06221 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.69
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4