N'-(2,4-dimethoxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanediamide

• ChemBase ID: 379475
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: n1[nH]c(cn1)SCCNC(=O)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H19N5O4S/c1-23-10-3-4-11(12(7-10)24-2)18-14(22)8-13(21)16-5-6-25-15-9-17-20-19-15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,21)(H,18,22)(H,17,19,20)
• InChIKey: NIMDUCWKXXJXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638733
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.38378346
• LogD (pH = 7.4): 0.16786861
• Log P: 0.3874273
• Molar Refractivity: 95.2592 cm^3
• Polarizability: 35.666374 Å^3
• Polar Surface Area: 118.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.26
• LOG S: -3.4
• Polar Surface Area: 118.23 Å^2
• Rotatable Bonds: 9