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

• ChemBase ID: 745454
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N5O/c27-21(22-12-10-17-14-23-19-9-5-4-8-18(17)19)20-15-26(25-24-20)13-11-16-6-2-1-3-7-16/h4-5,8-9,14-16,23H,1-3,6-7,10-13H2,(H,22,27)
• InChIKey: CGDHVBRIMMLMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.728217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0731907
• LogD (pH = 7.4): 4.073173
• Log P: 4.073191
• Molar Refractivity: 117.7986 cm^3
• Polarizability: 41.506855 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.7
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7