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

• ChemBase ID: 541163
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(n(nc1C)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1c(C)nn(c1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H30N6O/c1-14-17(15(2)25(3)24-14)12-26-10-7-21(8-11-26)19-18(22-13-23-19)6-9-27(21)20(28)16-4-5-16/h13,16H,4-12H2,1-3H3,(H,22,23)
• InChIKey: BBGTWEVINPPGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(trimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5179691
• LogD (pH = 7.4): -0.5298629
• Log P: 0.3537411
• Molar Refractivity: 120.7493 cm^3
• Polarizability: 41.47564 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: 0.25
• LOG S: -3.51
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3