N'-(2,4-dimethoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide

• ChemBase ID: 613523
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: c1(ncn[nH]1)C(NC(=O)CC(=O)Nc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H19N5O4/c1-9(15-16-8-17-20-15)18-13(21)7-14(22)19-11-5-4-10(23-2)6-12(11)24-3/h4-6,8-9H,7H2,1-3H3,(H,18,21)(H,19,22)(H,16,17,20)
• InChIKey: QMOMHKDNKBPYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethoxyphenyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.18778475
• LogD (pH = 7.4): 0.12949198
• Log P: 0.18864371
• Molar Refractivity: 88.2054 cm^3
• Polarizability: 32.597515 Å^3
• Polar Surface Area: 118.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.51
• LOG S: -2.5
• Polar Surface Area: 118.23 Å^2
• Rotatable Bonds: 7