3-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole

• ChemBase ID: 861010
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n1c(n(nc1C)CCCC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCn1nc(nc1Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H20N4/c1-3-4-9-20-16(18-12(2)19-20)10-13-11-17-15-8-6-5-7-14(13)15/h5-8,11,17H,3-4,9-10H2,1-2H3
• InChIKey: JAMOEWZKKZJALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole
• IUPAC Traditional name: 3-[(2-butyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1H-indole
• Synonyms: 3-[(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.273432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.581393
• LogD (pH = 7.4): 3.581704
• Log P: 3.5817077
• Molar Refractivity: 92.8826 cm^3
• Polarizability: 31.890915 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.67
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5