N'-(2,4-dimethylphenyl)-N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}propanediamide

• ChemBase ID: 404002
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n1(c(nnc1)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-4-5-15(14(2)10-13)21-18(25)11-17(24)19-7-6-16-22-20-12-23(16)8-9-26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: LWCCBJMOTXRSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6790366
• LogD (pH = 7.4): 0.67918944
• Log P: 0.67919207
• Molar Refractivity: 101.8166 cm^3
• Polarizability: 37.17453 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.16
• LOG S: -2.14
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9