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

• ChemBase ID: 459351
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(c2cc(C(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O/c23-19(20-7-6-16-9-13-4-5-15(16)8-13)17-3-1-2-14(10-17)18-11-21-22-12-18/h1-5,10-13,15-16H,6-9H2,(H,20,23)(H,21,22)/t13-,15+,16-/m1/s1
• InChIKey: QATAPSGYEZXMLM-VNQPRFMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7836087
• LogD (pH = 7.4): 2.7836907
• Log P: 2.7836916
• Molar Refractivity: 93.0903 cm^3
• Polarizability: 35.815163 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -4.38
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5