N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 379865
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1(nccc1)CC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Cn1cccn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C14H19N3O/c18-14(10-17-7-1-5-16-17)15-6-4-13-9-11-2-3-12(13)8-11/h1-3,5,7,11-13H,4,6,8-10H2,(H,15,18)/t11-,12+,13-/m1/s1
• InChIKey: ZLOMRRVQSNPZKT-FRRDWIJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 26.901693 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.358999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0804304
• LogD (pH = 7.4): 1.0805414
• Log P: 1.0805428
• Molar Refractivity: 81.9985 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.12