2-{3-[1-(but-3-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase ID: 843535
• Molecular Formular: C18H17N3
• Molecular Mass: 275.34768
• Monoisotopic Mass: 275.14224756
• SMILES: n1c(ccn1CCC=C)c1cc(c2ncccc2)ccc1
• Canonical SMILES: C=CCCn1ccc(n1)c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H17N3/c1-2-3-12-21-13-10-18(20-21)16-8-6-7-15(14-16)17-9-4-5-11-19-17/h2,4-11,13-14H,1,3,12H2
• InChIKey: KCOOCGVWFITNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2388315
• LogD (pH = 7.4): 4.269095
• Log P: 4.269496
• Molar Refractivity: 96.2506 cm^3
• Polarizability: 35.379868 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.06
• LOG S: -4.67
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5