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

• ChemBase ID: 577650
• Molecular Formular: C19H15N5
• Molecular Mass: 313.3559
• Monoisotopic Mass: 313.13274551
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1ncccc1
• Canonical SMILES: c1ncc(cn1)c1cccc(c1)c1ccn(n1)Cc1ccccn1
• InChI: InChI=1S/C19H15N5/c1-2-8-22-18(6-1)13-24-9-7-19(23-24)16-5-3-4-15(10-16)17-11-20-14-21-12-17/h1-12,14H,13H2
• InChIKey: KOWMGEBKIWVWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(pyridin-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC Traditional name: 5-{3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• Synonyms: 5-{3-[1-(2-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.688387
• LogD (pH = 7.4): 2.7453878
• Log P: 2.746169
• Molar Refractivity: 103.4596 cm^3
• Polarizability: 37.803738 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -1.95
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4