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

• ChemBase ID: 866017
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1c(n(nc1)CCC)C)CC2
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H32N6/c1-4-9-26-16(3)17(13-23-26)14-24-11-7-20(8-12-24)19-18(21-15-22-19)6-10-25(20)5-2/h13,15H,4-12,14H2,1-3H3,(H,21,22)
• InChIKey: UHKISFFOUSRJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3243203
• LogD (pH = 7.4): 0.41038844
• Log P: 1.4518187
• Molar Refractivity: 118.5086 cm^3
• Polarizability: 40.678875 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.05
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5