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

• ChemBase ID: 547125
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: n1c(n(nc1c1cc2c([nH]cc2)cc1)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H19N5/c1-20-16(21-9-3-2-4-10-21)18-15(19-20)13-5-6-14-12(11-13)7-8-17-14/h5-8,11,17H,2-4,9-10H2,1H3
• InChIKey: FOOVZPHPCGKFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8331394
• LogD (pH = 7.4): 3.8332283
• Log P: 3.8332295
• Molar Refractivity: 106.677 cm^3
• Polarizability: 33.136494 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.23
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2