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

• ChemBase ID: 479740
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1cn(nc1)C)CC2
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-20-10-12(9-19-20)15(23)21-7-4-16(5-8-21)14-13(17-11-18-14)3-6-22(16)26(2,24)25/h9-11H,3-8H2,1-2H3,(H,17,18)
• InChIKey: GXRJSIQMEABKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-(1-methyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-(1-methylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.350333
• LogD (pH = 7.4): -1.9169632
• Log P: -1.9053521
• Molar Refractivity: 107.539 cm^3
• Polarizability: 36.850986 Å^3
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.38
• LOG S: -2.09
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 1