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

• ChemBase ID: 550064
• Molecular Formular: C14H22N8O
• Molecular Mass: 318.37748
• Monoisotopic Mass: 318.19165736
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C14H22N8O/c23-14(15-9-5-8-13-17-19-20-18-13)12-10-22(21-16-12)11-6-3-1-2-4-7-11/h10-11H,1-9H2,(H,15,23)(H,17,18,19,20)
• InChIKey: DKKLGJDDEICDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31754205
• LogD (pH = 7.4): -0.28966436
• Log P: 1.3033392
• Molar Refractivity: 98.1913 cm^3
• Polarizability: 31.466595 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -3.07
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6