N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 416242
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H20N4O/c23-18(19-9-8-15-11-13-6-7-14(15)10-13)17-12-22(21-20-17)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,19,23)/t13-,14+,15-/m1/s1
• InChIKey: CSNFVEDDCXAQKI-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.923075
• LogD (pH = 7.4): 2.923053
• Log P: 2.9230754
• Molar Refractivity: 90.6134 cm^3
• Polarizability: 34.243935 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.98
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5