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

• ChemBase ID: 736954
• Molecular Formular: C19H22F2N6O2
• Molecular Mass: 404.4137864
• Monoisotopic Mass: 404.17723041
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nn(cc1)C(F)F)CC2
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)F
• InChI: InChI=1S/C19H22F2N6O2/c20-18(21)27-8-4-14(24-27)17(29)25-9-5-19(6-10-25)15-13(22-11-23-15)3-7-26(19)16(28)12-1-2-12/h4,8,11-12,18H,1-3,5-7,9-10H2,(H,22,23)
• InChIKey: AFCFDDAYRVCEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23746008
• LogD (pH = 7.4): 0.6799196
• Log P: 0.69201386
• Molar Refractivity: 110.9741 cm^3
• Polarizability: 37.142616 Å^3
• Polar Surface Area: 87.12 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: -1.23
• LOG S: -2.41
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3