N-[2-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase ID: 704770
• Molecular Formular: C27H34N4O
• Molecular Mass: 430.58506
• Monoisotopic Mass: 430.27326173
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H34N4O/c1-20-7-9-26(10-8-20)31-19-25(27(29-31)24-6-4-5-21(2)17-24)18-30-15-12-23(13-16-30)11-14-28-22(3)32/h4-10,17,19,23H,11-16,18H2,1-3H3,(H,28,32)
• InChIKey: JDIYNWZMRPKJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6355824
• LogD (pH = 7.4): 3.1352735
• Log P: 4.9176197
• Molar Refractivity: 132.1306 cm^3
• Polarizability: 52.394234 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -5.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7