2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 578649
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-23(2,3)22(30)26-21-9-12-24-29(21)20-10-13-27(14-11-20)16-18-15-25-28(17-18)19-7-5-4-6-8-19/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3,(H,26,30)
• InChIKey: MALMFOVXYIFREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9310297
• LogD (pH = 7.4): 2.6910212
• Log P: 3.3647413
• Molar Refractivity: 131.2055 cm^3
• Polarizability: 45.981182 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -5.88
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6