2-{3-[1-(but-2-yn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-chloropyridine

• ChemBase ID: 764902
• Molecular Formular: C18H14ClN3
• Molecular Mass: 307.77686
• Monoisotopic Mass: 307.08762514
• SMILES: n1c(ccn1CC#CC)c1cc(c2ncccc2Cl)ccc1
• Canonical SMILES: CC#CCn1ccc(n1)c1cccc(c1)c1ncccc1Cl
• InChI: InChI=1S/C18H14ClN3/c1-2-3-11-22-12-9-17(21-22)14-6-4-7-15(13-14)18-16(19)8-5-10-20-18/h4-10,12-13H,11H2,1H3
• InChIKey: XTMIAFPECRSHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(but-2-yn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-chloropyridine
• IUPAC Traditional name: 2-{3-[1-(but-2-yn-1-yl)pyrazol-3-yl]phenyl}-3-chloropyridine
• Synonyms: 2-{3-[1-(2-butyn-1-yl)-1H-pyrazol-3-yl]phenyl}-3-chloropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.916907
• LogD (pH = 7.4): 4.918127
• Log P: 4.918143
• Molar Refractivity: 100.2187 cm^3
• Polarizability: 36.362213 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.13
• LOG S: -4.97
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4