5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase ID: 823458
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(c3c(cn[nH]3)CC)CC1)c2)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H26N4O/c1-4-15-12-22-24-20(15)16-7-9-25(10-8-16)21(26)17-5-6-19-18(11-17)13(2)14(3)23-19/h5-6,11-12,16,23H,4,7-10H2,1-3H3,(H,22,24)
• InChIKey: FRSWGNKGTJEUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4582558
• LogD (pH = 7.4): 3.458392
• Log P: 3.4583936
• Molar Refractivity: 106.2769 cm^3
• Polarizability: 40.386307 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -4.25
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3