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

• ChemBase ID: 781803
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(n(nc1c1[nH]c2c(c1)cc(cc2)OC)C)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1nn(c(n1)N1CCCCC1)C
• InChI: InChI=1S/C17H21N5O/c1-21-17(22-8-4-3-5-9-22)19-16(20-21)15-11-12-10-13(23-2)6-7-14(12)18-15/h6-7,10-11,18H,3-5,8-9H2,1-2H3
• InChIKey: HCDSEDUWWHIVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.51273
• LogD (pH = 7.4): 3.512771
• Log P: 3.5127728
• Molar Refractivity: 113.0177 cm^3
• Polarizability: 35.629997 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.06
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3