2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 841432
• Molecular Formular: C17H16F3N5O
• Molecular Mass: 363.3370496
• Monoisotopic Mass: 363.13069482
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)14-8-13(23-24-14)16(26)25-7-3-4-10(9-25)15-21-11-5-1-2-6-12(11)22-15/h1-2,5-6,8,10H,3-4,7,9H2,(H,21,22)(H,23,24)
• InChIKey: NJRXILWOERVDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.394863
• LogD (pH = 7.4): 2.5447164
• Log P: 2.5940547
• Molar Refractivity: 89.0898 cm^3
• Polarizability: 33.451855 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.24
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3