1'-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 478308
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H32N6O/c1-5-27-16(4)17(12-24-27)20(28)25-10-7-21(8-11-25)19-18(22-14-23-19)6-9-26(21)13-15(2)3/h12,14-15H,5-11,13H2,1-4H3,(H,22,23)
• InChIKey: BLFAIVJMADPRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3269883
• LogD (pH = 7.4): 0.24179925
• Log P: 1.1733872
• Molar Refractivity: 123.3093 cm^3
• Polarizability: 41.99846 Å^3
• Polar Surface Area: 70.05 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: 1.38
• LOG S: -3.18
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4