N-(1-phenylbutyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 491563
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-9-19(18-12-7-4-8-13-18)22-21(26)20-16-25(24-23-20)15-14-17-10-5-3-6-11-17/h3-8,10-13,16,19H,2,9,14-15H2,1H3,(H,22,26)
• InChIKey: DWJOZXWPYLCZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylbutyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1-phenylbutyl)-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-phenylbutyl)-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.60167
• LogD (pH = 7.4): 4.6016555
• Log P: 4.6016703
• Molar Refractivity: 114.4455 cm^3
• Polarizability: 39.18194 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6