1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 722993
• Molecular Formular: C22H36N6
• Molecular Mass: 384.56144
• Monoisotopic Mass: 384.30014518
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H36N6/c1-6-28-18(5)19(17(4)25-28)14-26-11-8-22(9-12-26)21-20(23-15-24-21)7-10-27(22)13-16(2)3/h15-16H,6-14H2,1-5H3,(H,23,24)
• InChIKey: VTGFVRYELFQIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-3,5-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1-ethyl-3,5-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: 12.955421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7310421
• LogD (pH = 7.4): 0.9502335
• Log P: 1.9481617
• Molar Refractivity: 127.5717 cm^3
• Polarizability: 44.284264 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: 2.27
• LOG S: -2.93
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5