N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 488604
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1([nH]nnc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cnn[nH]1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C14H15N5O/c20-14(12-10-16-18-17-12)15-7-3-8-19-9-6-11-4-1-2-5-13(11)19/h1-2,4-6,9-10H,3,7-8H2,(H,15,20)(H,16,17,18)
• InChIKey: BDBQUEDCKJCLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.162319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9917854
• LogD (pH = 7.4): -0.034034375
• Log P: 1.0749902
• Molar Refractivity: 76.8926 cm^3
• Polarizability: 29.417913 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.55
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5