1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 687140
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2)C
• InChI: InChI=1S/C21H30N6O/c1-14(2)12-27-9-6-17-19(23-13-22-17)21(27)7-10-26(11-8-21)20(28)18-15-4-3-5-16(15)24-25-18/h13-14H,3-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: FFQZHKMVHFXHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8212411
• LogD (pH = 7.4): 0.74667746
• Log P: 1.6509714
• Molar Refractivity: 110.7357 cm^3
• Polarizability: 41.280045 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.88
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3