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

• ChemBase ID: 835891
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N6O2/c28-19(14-3-4-14)27-8-5-15-18(23-12-22-15)21(27)6-9-26(10-7-21)20(29)17-11-16(24-25-17)13-1-2-13/h11-14H,1-10H2,(H,22,23)(H,24,25)
• InChIKey: ONSLLXYILQBPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36777395
• LogD (pH = 7.4): 0.07262133
• Log P: 0.08689673
• Molar Refractivity: 107.9894 cm^3
• Polarizability: 40.427032 Å^3
• Polar Surface Area: 97.98 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: -0.53
• LOG S: -2.93
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3