1-[1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 355311
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C21H28N6O2/c1-2-17(28)27-10-7-16-19(23-13-22-16)21(27)8-11-26(12-9-21)20(29)18-14-5-3-4-6-15(14)24-25-18/h13H,2-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: GZVQGRCXORCVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 5-propionyl-1'-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.339483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32410815
• LogD (pH = 7.4): 0.76657254
• Log P: 0.77866703
• Molar Refractivity: 110.4906 cm^3
• Polarizability: 41.07316 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.63
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2