N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 719074
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H26N4OS/c1-4-14-19-16(21-20-14)23-10-15(22)18-8-7-11-5-6-12-9-13(11)17(12,2)3/h5,12-13H,4,6-10H2,1-3H3,(H,18,22)(H,19,20,21)/t12-,13-/m0/s1
• InChIKey: STNWXKCQFJYOOO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1509087
• LogD (pH = 7.4): 3.0955791
• Log P: 3.1516755
• Molar Refractivity: 96.3448 cm^3
• Polarizability: 36.38177 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -4.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7