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

• ChemBase ID: 330860
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H22N6O/c29-22(21-17-28(26-25-21)15-12-18-8-3-1-4-9-18)24-20(16-27-14-7-13-23-27)19-10-5-2-6-11-19/h1-11,13-14,17,20H,12,15-16H2,(H,24,29)
• InChIKey: CACBXGDKBNQOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.507221
• LogD (pH = 7.4): 3.5073352
• Log P: 3.507352
• Molar Refractivity: 133.5643 cm^3
• Polarizability: 41.898376 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -5.92
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8