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

• ChemBase ID: 563541
• Molecular Formular: C23H22N6O
• Molecular Mass: 398.46038
• Monoisotopic Mass: 398.18550935
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H22N6O/c30-23(21-14-20(26-27-21)17-6-10-24-11-7-17)29-12-8-18(9-13-29)22-19(15-25-28-22)16-4-2-1-3-5-16/h1-7,10-11,14-15,18H,8-9,12-13H2,(H,25,28)(H,26,27)
• InChIKey: JVBIKGXCSHWJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.366438
• LogD (pH = 7.4): 2.3701801
• Log P: 2.3754725
• Molar Refractivity: 116.6657 cm^3
• Polarizability: 45.889122 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.35
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4