N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 358014
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1([nH]nnc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C14H20N4O/c1-14(2)10-4-3-9(11(14)7-10)5-6-15-13(19)12-8-16-18-17-12/h3,8,10-11H,4-7H2,1-2H3,(H,15,19)(H,16,17,18)/t10-,11-/m0/s1
• InChIKey: GKZKMBWJPXMXEA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1620784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1357535
• LogD (pH = 7.4): 0.109819375
• Log P: 1.219
• Molar Refractivity: 74.9457 cm^3
• Polarizability: 27.671774 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.39
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4