(1R,2R,6S,7S)-4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 683232
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H20FN3O/c20-14-3-1-2-13(7-14)18-15(8-21-22-18)19(24)23-9-16-11-4-5-12(6-11)17(16)10-23/h1-3,7-8,11-12,16-17H,4-6,9-10H2,(H,21,22)/t11-,12+,16-,17+
• InChIKey: VQGBUWWFMYYNNM-OGRXGRENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9780715
• LogD (pH = 7.4): 2.9777954
• Log P: 2.978098
• Molar Refractivity: 90.1758 cm^3
• Polarizability: 34.963295 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2