1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 326100
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-4-19-15(3)20(26-24-19)22(28)27-10-8-16(9-11-27)21-18(13-23-25-21)17-7-5-6-14(2)12-17/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: ZTDRDUXDLCXLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4186378
• LogD (pH = 7.4): 3.418795
• Log P: 3.418818
• Molar Refractivity: 113.3592 cm^3
• Polarizability: 42.94208 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.39
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4