1'-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 324517
• Molecular Formular: C18H25ClN6O
• Molecular Mass: 376.8837
• Monoisotopic Mass: 376.17783713
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)n(ncc1Cl)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1c(Cl)cnn1C)nc[nH]2
• InChI: InChI=1S/C18H25ClN6O/c1-3-7-25-8-4-14-16(21-12-20-14)18(25)5-9-24(10-6-18)17(26)15-13(19)11-22-23(15)2/h11-12H,3-10H2,1-2H3,(H,20,21)
• InChIKey: XSTDSYVPFDSDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.467298
• LogD (pH = 7.4): 0.07817851
• Log P: 0.77609086
• Molar Refractivity: 113.6217 cm^3
• Polarizability: 38.508804 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.69
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3