5-[3-(1-benzyl-1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase ID: 700414
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C20H16N4/c1-2-5-16(6-3-1)14-24-10-9-20(23-24)18-8-4-7-17(11-18)19-12-21-15-22-13-19/h1-13,15H,14H2
• InChIKey: BKVNSENPLFMBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC Traditional name: 5-[3-(1-benzylpyrazol-3-yl)phenyl]pyrimidine
• Synonyms: 5-[3-(1-benzyl-1H-pyrazol-3-yl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8822432
• LogD (pH = 7.4): 3.882368
• Log P: 3.8823698
• Molar Refractivity: 106.1387 cm^3
• Polarizability: 38.757526 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: 3.56
• LOG S: -4.52
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4