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

• ChemBase ID: 553999
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1C)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-14-13(3)17(24-23-14)19(28)25-10-7-20(8-11-25)18-15(21-12-22-18)6-9-26(20)16(27)5-2/h12H,4-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: PKSURFURXUJETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -3.34
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.012871336
• LogD (pH = 7.4): 0.4296809
• Log P: 0.44179738
• Molar Refractivity: 107.486 cm^3
• Polarizability: 39.954857 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.621705
• H Acceptors: 4