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

• ChemBase ID: 643747
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: n1c(ccn1C(C)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CC(n1ccc(n1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C16H23N3O/c1-11(2)19-8-6-15(18-19)16(20)17-7-5-14-10-12-3-4-13(14)9-12/h3-4,6,8,11-14H,5,7,9-10H2,1-2H3,(H,17,20)/t12-,13+,14-/m1/s1
• InChIKey: JHVOQHVXOUHLOZ-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4193745
• LogD (pH = 7.4): 2.4193757
• Log P: 2.4193757
• Molar Refractivity: 91.9655 cm^3
• Polarizability: 30.296677 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -2.91
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5