1-cyclohexyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 763628
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c1-26-16-7-8-17-13(10-16)9-14(21-17)11-20-19(25)18-12-24(23-22-18)15-5-3-2-4-6-15/h7-10,12,15,21H,2-6,11H2,1H3,(H,20,25)
• InChIKey: IKMYMNKHRVLFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.865232
• LogD (pH = 7.4): 2.865216
• Log P: 2.8652322
• Molar Refractivity: 109.9755 cm^3
• Polarizability: 38.492176 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.69
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5