N-(2-hydroxy-2-phenylethyl)-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 465119
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-24(16-20(26)18-12-6-3-7-13-18)21(27)19-15-25(23-22-19)14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,15,20,26H,8,11,14,16H2,1H3
• InChIKey: LKOHCUKKPZMHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2559137
• LogD (pH = 7.4): 3.255914
• Log P: 3.255914
• Molar Refractivity: 116.3619 cm^3
• Polarizability: 39.79802 Å^3
• Polar Surface Area: 71.25 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: 2.14
• LOG S: -4.75
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 8