1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase ID: 378195
• Molecular Formular: C27H32N6O
• Molecular Mass: 456.58258
• Monoisotopic Mass: 456.26375967
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C(C)C
• InChI: InChI=1S/C27H32N6O/c1-18(2)25-29-24-9-6-12-28-26(24)33(25)23-10-13-31(14-11-23)27(34)22-8-5-7-21(16-22)17-32-20(4)15-19(3)30-32/h5-9,12,15-16,18,23H,10-11,13-14,17H2,1-4H3
• InChIKey: HFMDUEWMIRTGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC Traditional name: 1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidine
• Synonyms: 3-(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)-2-isopropyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5871208
• LogD (pH = 7.4): 3.590651
• Log P: 3.590696
• Molar Refractivity: 144.953 cm^3
• Polarizability: 51.12617 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.31
• LOG S: -7.49
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4