[(2S,6S)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 320809
• Molecular Formular: C17H16F3N3O3
• Molecular Mass: 367.3224496
• Monoisotopic Mass: 367.11437605
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)cccc3
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)14-5-12(21-22-14)15(25)23-6-11-10-3-1-2-4-13(10)26-9-16(11,7-23)8-24/h1-5,11,24H,6-9H2,(H,21,22)/t11-,16-/m1/s1
• InChIKey: RPSCQCRIUGHHJP-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.338333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2054191
• LogD (pH = 7.4): 1.1598808
• Log P: 1.2060336
• Molar Refractivity: 86.825 cm^3
• Polarizability: 31.742533 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -2.78
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3