5-cyclopropanecarbonyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 337158
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H30N6O/c1-15(2)27-13-16(11-24-27)12-25-9-6-21(7-10-25)19-18(22-14-23-19)5-8-26(21)20(28)17-3-4-17/h11,13-15,17H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: CHCFGSUKKKEQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(1-isopropylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6092606
• LogD (pH = 7.4): 0.31044334
• Log P: 0.7961926
• Molar Refractivity: 120.1755 cm^3
• Polarizability: 41.632595 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.47
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4