N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase ID: 471391
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: n1n[nH]c(n1)CC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Cc1nnn[nH]1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C11H17N5O/c1-8(9-5-3-2-4-6-9)12-11(17)7-10-13-15-16-14-10/h5,8H,2-4,6-7H2,1H3,(H,12,17)(H,13,14,15,16)
• InChIKey: HMZJOYYRWXVHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-2-(1H-tetrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.250486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.659888
• LogD (pH = 7.4): -0.7462225
• Log P: 0.8642948
• Molar Refractivity: 66.7591 cm^3
• Polarizability: 24.081242 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -1.64
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4