3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 638304
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C20H24N6O/c1-2-13-12-22-23-17(13)15-8-10-26(11-9-15)20(27)18-16(19(21)25-24-18)14-6-4-3-5-7-14/h3-7,12,15H,2,8-11H2,1H3,(H,22,23)(H3,21,24,25)
• InChIKey: CLKIQBTTYMXUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.266188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2440908
• LogD (pH = 7.4): 2.2442656
• Log P: 2.2442737
• Molar Refractivity: 107.4048 cm^3
• Polarizability: 40.547165 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.31
• LOG S: -2.98
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4