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

• ChemBase ID: 446242
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)CC)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-3-5-9-26-10-6-16-18(22-14-21-16)20(26)7-11-25(12-8-20)19(27)17-13-15(4-2)23-24-17/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: KIHQHVLLTZFERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.795932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1060712
• LogD (pH = 7.4): 0.4585816
• Log P: 1.1959634
• Molar Refractivity: 107.4203 cm^3
• Polarizability: 40.23885 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.83
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5