5-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase ID: 583067
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 262.12184647
• SMILES: n1c(ccn1CC=C)c1cc(c2cncnc2)ccc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C16H14N4/c1-2-7-20-8-6-16(19-20)14-5-3-4-13(9-14)15-10-17-12-18-11-15/h2-6,8-12H,1,7H2
• InChIKey: VOAZOXCUKDMLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(prop-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC Traditional name: 5-{3-[1-(prop-2-en-1-yl)pyrazol-3-yl]phenyl}pyrimidine
• Synonyms: 5-[3-(1-allyl-1H-pyrazol-3-yl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8890185
• LogD (pH = 7.4): 2.8891447
• Log P: 2.8891463
• Molar Refractivity: 90.6888 cm^3
• Polarizability: 32.66305 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: 2.56
• LOG S: -3.3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4