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

• ChemBase ID: 342627
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H22N6O/c26-19(18-14-17(22-23-18)15-5-9-20-10-6-15)25-12-2-1-4-16(25)7-13-24-11-3-8-21-24/h3,5-6,8-11,14,16H,1-2,4,7,12-13H2,(H,22,23)
• InChIKey: NIHLODVKAVRCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5013963
• LogD (pH = 7.4): 1.5051607
• Log P: 1.5105004
• Molar Refractivity: 110.772 cm^3
• Polarizability: 38.591724 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.12
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5