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

• ChemBase ID: 548444
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n1c(n[nH]c1CCc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H20N4/c1-11(2)9-16-18-15(19-20-16)8-7-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: IJKFTCFGIZLGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6839075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.079439
• LogD (pH = 7.4): 4.080038
• Log P: 4.080268
• Molar Refractivity: 82.1705 cm^3
• Polarizability: 31.895046 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.65
• LOG S: -4.28
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5