1'-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 858307
• Molecular Formular: C17H22F2N6O
• Molecular Mass: 364.3929864
• Monoisotopic Mass: 364.18231579
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccn(n1)C(F)F)nc[nH]2
• InChI: InChI=1S/C17H22F2N6O/c1-2-24-7-3-12-14(21-11-20-12)17(24)5-9-23(10-6-17)15(26)13-4-8-25(22-13)16(18)19/h4,8,11,16H,2-3,5-7,9-10H2,1H3,(H,20,21)
• InChIKey: QTBAJEUSGFJIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[1-(difluoromethyl)pyrazole-3-carbonyl]-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8588495
• LogD (pH = 7.4): 0.6024205
• Log P: 1.0421313
• Molar Refractivity: 104.0523 cm^3
• Polarizability: 34.34618 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -2.65
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3