N'-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]butanediamide

• ChemBase ID: 649278
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: n1n[nH]c(n1)CCCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H26N6O2/c22-14(16-11-5-8-13-18-20-21-19-13)9-10-15(23)17-12-6-3-1-2-4-7-12/h12H,1-11H2,(H,16,22)(H,17,23)(H,18,19,20,21)
• InChIKey: UESZNNJHKSZFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.72787046
• LogD (pH = 7.4): -1.3350589
• Log P: 0.25792646
• Molar Refractivity: 88.2446 cm^3
• Polarizability: 32.927315 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -2.99
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8