1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 730202
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1c(n(nc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cnn(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C20H32N6/c1-15(2)12-26-8-5-18-19(22-14-21-18)20(26)6-9-25(10-7-20)13-17-11-23-24(4)16(17)3/h11,14-15H,5-10,12-13H2,1-4H3,(H,21,22)
• InChIKey: MBDYXLUYGYOJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2569294
• LogD (pH = 7.4): 0.42204908
• Log P: 1.4599836
• Molar Refractivity: 118.2316 cm^3
• Polarizability: 40.67904 Å^3
• Polar Surface Area: 52.98 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: 1.28
• LOG S: -1.89
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4