N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 517027
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1cc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H22N6O/c1-3-26(10-9-20-24-18-8-7-15(2)11-19(18)25-20)21(28)16-5-4-6-17(12-16)27-13-22-23-14-27/h4-8,11-14H,3,9-10H2,1-2H3,(H,24,25)
• InChIKey: TXHGHAGORREFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8249475
• LogD (pH = 7.4): 2.2549236
• Log P: 2.265091
• Molar Refractivity: 120.4337 cm^3
• Polarizability: 42.41405 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.19
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6