3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase ID: 784455
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(nc[nH]1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H21N5O/c1-3-11-7-18-19-14(11)12-5-4-6-20(8-12)15(21)13-10(2)16-9-17-13/h7,9,12H,3-6,8H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: FPBHCINIFBKESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4896312
• LogD (pH = 7.4): 0.618995
• Log P: 0.62110686
• Molar Refractivity: 82.3245 cm^3
• Polarizability: 30.25086 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.11
• LOG S: -2.24
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3