4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase ID: 514374
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(ncn[nH]1)C(NC(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H24N4O2/c1-4-23-15-9-8-14(10-12(15)2)6-5-7-16(22)20-13(3)17-18-11-19-21-17/h8-11,13H,4-7H2,1-3H3,(H,20,22)(H,18,19,21)
• InChIKey: ZYHQABCVIMNVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]butanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6126323
• LogD (pH = 7.4): 2.5543487
• Log P: 2.613491
• Molar Refractivity: 90.8345 cm^3
• Polarizability: 34.231663 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.44
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8