N-(1-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase ID: 736802
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc3c(c2)cccc3)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H28N6O2/c1-22(2,3)21(30)24-19-8-11-23-28(19)17-9-12-26(13-10-17)20(29)15-27-14-16-6-4-5-7-18(16)25-27/h4-8,11,14,17H,9-10,12-13,15H2,1-3H3,(H,24,30)
• InChIKey: PVJLOOKBFGKOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(2H-indazol-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[2-(indazol-2-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(2H-indazol-2-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.69
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.69

JChem

• Molar Refractivity: 136.9829 cm^3
• Polarizability: 44.823513 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2590172
• LogD (pH = 7.4): 2.2591045
• Log P: 2.2591062