N-[1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase ID: 405129
• Molecular Formular: C25H34N6O
• Molecular Mass: 434.57706
• Monoisotopic Mass: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n3nccc3)cc(cc2C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C25H34N6O/c1-18-15-19(2)21(22(16-18)30-12-6-10-26-30)17-29-13-8-20(9-14-29)31-23(7-11-27-31)28-24(32)25(3,4)5/h6-7,10-12,15-16,20H,8-9,13-14,17H2,1-5H3,(H,28,32)
• InChIKey: BMCICGAJEWWOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1742847
• LogD (pH = 7.4): 2.751977
• Log P: 4.3915844
• Molar Refractivity: 141.2879 cm^3
• Polarizability: 49.51246 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: 3.77
• LOG S: -6.26
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6