N-[2-(1H-1,2,4-triazol-1-yl)propyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 461105
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(ncnc1)C(CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C)C
• Canonical SMILES: O=C(NCC(n1cncn1)C)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-7-13(2)18(14(3)8-12)22-17(25)6-5-16(24)20-9-15(4)23-11-19-10-21-23/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,20,24)(H,22,25)
• InChIKey: JPTCVEGAXJTBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,4-triazol-1-yl)propyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N-[2-(1,2,4-triazol-1-yl)propyl]-N'-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-mesityl-N'-[2-(1H-1,2,4-triazol-1-yl)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9522288
• LogD (pH = 7.4): 1.95245
• Log P: 1.9524529
• Molar Refractivity: 110.2421 cm^3
• Polarizability: 36.453545 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.6
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7