1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 846941
• Molecular Formular: C22H22N6O3
• Molecular Mass: 418.44848
• Monoisotopic Mass: 418.17533859
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c[nH]c2c1cccc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N6O3/c1-31-17-8-6-16(7-9-17)25-22(30)20-14-28(27-26-20)11-10-23-21(29)12-15-13-24-19-5-3-2-4-18(15)19/h2-9,13-14,24H,10-12H2,1H3,(H,23,29)(H,25,30)
• InChIKey: STNYCMUYVZKJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(1H-indol-3-yl)acetamido]ethyl}-N-(4-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(1H-indol-3-ylacetyl)amino]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.592386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.295258
• LogD (pH = 7.4): 2.295232
• Log P: 2.2952585
• Molar Refractivity: 128.1451 cm^3
• Polarizability: 44.765156 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.3
• LOG S: -4.99
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 7