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

• ChemBase ID: 817498
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(ncn[nH]1)C(NC(=O)CCC(=O)NC1CCCCCC1)C
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H25N5O2/c1-11(15-16-10-17-20-15)18-13(21)8-9-14(22)19-12-6-4-2-3-5-7-12/h10-12H,2-9H2,1H3,(H,18,21)(H,19,22)(H,16,17,20)
• InChIKey: OFTYVOVLONCLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223647
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.66203237
• LogD (pH = 7.4): 0.6037494
• Log P: 0.66289127
• Molar Refractivity: 83.885 cm^3
• Polarizability: 31.922167 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.94
• LOG S: -2.25
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6