5-{3-[1-(but-3-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase ID: 538425
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: n1c(ccn1CCC=C)c1cc(c2cncnc2)ccc1
• Canonical SMILES: C=CCCn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C17H16N4/c1-2-3-8-21-9-7-17(20-21)15-6-4-5-14(10-15)16-11-18-13-19-12-16/h2,4-7,9-13H,1,3,8H2
• InChIKey: LXGNYAJZKXCUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(but-3-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC Traditional name: 5-{3-[1-(but-3-en-1-yl)pyrazol-3-yl]phenyl}pyrimidine
• Synonyms: 5-{3-[1-(3-buten-1-yl)-1H-pyrazol-3-yl]phenyl}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.89
• LOG S: -3.69
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.1776705
• LogD (pH = 7.4): 3.177806
• Log P: 3.1778076
• Molar Refractivity: 95.4438 cm^3
• Polarizability: 34.42448 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0