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

• ChemBase ID: 403496
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(23-20-30(28-27-23)18-15-21-11-5-3-6-12-21)26-19-24(22-13-7-4-8-14-22)29-16-9-1-2-10-17-29/h3-8,11-14,20,24H,1-2,9-10,15-19H2,(H,26,31)
• InChIKey: KEXOYPKQFSUMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.665835
• LogD (pH = 7.4): 3.405156
• Log P: 4.5913506
• Molar Refractivity: 135.334 cm^3
• Polarizability: 47.349392 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.5
• LOG S: -4.76
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8