3-methyl-2-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase ID: 694039
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1c(ccn1CCn1nccc1)c1cc(c2ncccc2C)ccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)CCn1cccn1
• InChI: InChI=1S/C20H19N5/c1-16-5-3-9-21-20(16)18-7-2-6-17(15-18)19-8-12-25(23-19)14-13-24-11-4-10-22-24/h2-12,15H,13-14H2,1H3
• InChIKey: JSCOHBBWMHAWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC Traditional name: 3-methyl-2-(3-{1-[2-(pyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyridine
• Synonyms: 3-methyl-2-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9063418
• LogD (pH = 7.4): 3.9913788
• Log P: 3.992587
• Molar Refractivity: 120.3665 cm^3
• Polarizability: 39.921432 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.36
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5