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

• ChemBase ID: 521494
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(Cn1ccc2c1cccc2)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-15(13-24-12-11-16-7-5-6-10-19(16)24)21-20(26)18-14-25(23-22-18)17-8-3-2-4-9-17/h5-7,10-12,14-15,17H,2-4,8-9,13H2,1H3,(H,21,26)
• InChIKey: VSOLYLAGRMHLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.819721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.820401
• LogD (pH = 7.4): 3.8203866
• Log P: 3.8204012
• Molar Refractivity: 112.4267 cm^3
• Polarizability: 39.664032 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.63
• LOG S: -6.19
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5