3-{3-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}-1H-indole

• ChemBase ID: 576252
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: n1(nc(nc1CCCc1c[nH]c2c1cccc2)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1CCCc1c[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C21H21N5/c1-2-8-18-17(7-1)16(14-23-18)6-5-10-20-24-21(15-11-12-15)25-26(20)19-9-3-4-13-22-19/h1-4,7-9,13-15,23H,5-6,10-12H2
• InChIKey: HRQSUQVDLBEWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}-1H-indole
• IUPAC Traditional name: 3-{3-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]propyl}-1H-indole
• Synonyms: 3-[3-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.31697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.918165
• LogD (pH = 7.4): 4.9183326
• Log P: 4.918335
• Molar Refractivity: 103.2251 cm^3
• Polarizability: 39.865337 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -4.91
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6