N-methyl-4-{[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}benzamide

• ChemBase ID: 543154
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1nc(cn1Cc1ccc(C(=O)NC)cc1)CCc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1nnc(c1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-20-19(24)17-10-7-16(8-11-17)13-23-14-18(21-22-23)12-9-15-5-3-2-4-6-15/h2-8,10-11,14H,9,12-13H2,1H3,(H,20,24)
• InChIKey: OLCUFNHKHPKMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}benzamide
• IUPAC Traditional name: N-methyl-4-{[4-(2-phenylethyl)-1,2,3-triazol-1-yl]methyl}benzamide
• Synonyms: N-methyl-4-{[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2292936
• LogD (pH = 7.4): 3.229298
• Log P: 3.229298
• Molar Refractivity: 105.8205 cm^3
• Polarizability: 35.407745 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.68
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6