4-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase ID: 567886
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: n1n(ccc1c1cc(c2ccncc2)ccc1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cn1ccc(n1)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C20H16N4/c1-2-18(17-6-11-22-12-7-17)14-19(3-1)20-8-13-24(23-20)15-16-4-9-21-10-5-16/h1-14H,15H2
• InChIKey: JVTHMBOYJHLFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC Traditional name: 4-{3-[1-(pyridin-4-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• Synonyms: 4-{3-[1-(4-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.075701
• LogD (pH = 7.4): 3.3658442
• Log P: 3.3705351
• Molar Refractivity: 105.1606 cm^3
• Polarizability: 38.74011 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -2.75
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4