N-[2-(1H-indol-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 462427
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H21N5O/c27-21(22-12-15-25-13-11-18-8-4-5-9-20(18)25)19-16-26(24-23-19)14-10-17-6-2-1-3-7-17/h1-9,11,13,16H,10,12,14-15H2,(H,22,27)
• InChIKey: UGBOHYCVYWNYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6176896
• LogD (pH = 7.4): 3.6176713
• Log P: 3.61769
• Molar Refractivity: 116.3613 cm^3
• Polarizability: 40.710968 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -6.41
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7