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

• ChemBase ID: 651359
• Molecular Formular: C18H25ClN6O
• Molecular Mass: 376.8837
• Monoisotopic Mass: 376.17783713
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1nn(c(c1Cl)C)C)nc[nH]2
• InChI: InChI=1S/C18H25ClN6O/c1-4-25-8-5-13-16(21-11-20-13)18(25)6-9-24(10-7-18)17(26)15-14(19)12(2)23(3)22-15/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: JECPWUYIMHXUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-5-ethyl-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): -0.95886433
• LogD (pH = 7.4): 0.49436927
• Log P: 0.918979
• Molar Refractivity: 113.9979 cm^3
• Polarizability: 38.4311 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.63
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2