2-{4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 514722
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)c2ncccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O/c21-16-6-2-1-5-15(16)19-13-18(23-24-19)14-8-11-25(12-9-14)20(26)17-7-3-4-10-22-17/h1-7,10,13-14H,8-9,11-12H2,(H,23,24)
• InChIKey: MSMJJVIYHFALCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4938617
• LogD (pH = 7.4): 3.4939559
• Log P: 3.493957
• Molar Refractivity: 102.3974 cm^3
• Polarizability: 39.971222 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.08
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3