N'-cycloheptyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]butanediamide

• ChemBase ID: 776019
• Molecular Formular: C15H25N5O3
• Molecular Mass: 323.3907
• Monoisotopic Mass: 323.19573969
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCCc1n[nH]c(=O)[nH]1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C15H25N5O3/c21-13(16-10-9-12-18-15(23)20-19-12)7-8-14(22)17-11-5-3-1-2-4-6-11/h11H,1-10H2,(H,16,21)(H,17,22)(H2,18,19,20,23)
• InChIKey: XFAHGVONPZEOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cycloheptyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-cycloheptyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]succinamide
• Synonyms: N-cycloheptyl-N'-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5548
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.05695253
• LogD (pH = 7.4): 0.030196164
• Log P: 0.057306476
• Molar Refractivity: 83.8959 cm^3
• Polarizability: 32.476032 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.22
• LOG S: -3.06
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 7