N-ethyl-N-[(4-methoxyphenyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 556472
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2ccc(cc2)OC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cnnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H20N4O2/c1-3-22(12-15-4-10-18(25-2)11-5-15)19(24)16-6-8-17(9-7-16)23-13-20-21-14-23/h4-11,13-14H,3,12H2,1-2H3
• InChIKey: BVXLUVYIXVKOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(4-methoxyphenyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[(4-methoxyphenyl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-ethyl-N-(4-methoxybenzyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.997425
• LogD (pH = 7.4): 1.9975592
• Log P: 1.9975609
• Molar Refractivity: 108.9188 cm^3
• Polarizability: 36.996784 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.19
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6