5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 684680
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n1n(cc(n1)c1cnc(nc1)c1ncccc1)C(C1=CCCCC1)C
• Canonical SMILES: CC(n1nnc(c1)c1cnc(nc1)c1ccccn1)C1=CCCCC1
• InChI: InChI=1S/C19H20N6/c1-14(15-7-3-2-4-8-15)25-13-18(23-24-25)16-11-21-19(22-12-16)17-9-5-6-10-20-17/h5-7,9-14H,2-4,8H2,1H3
• InChIKey: BGLNWLHHTKTDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-[1-(1-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]-2-pyridin-2-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.560761
• LogD (pH = 7.4): 3.5608027
• Log P: 3.5608032
• Molar Refractivity: 118.5659 cm^3
• Polarizability: 38.615788 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.37
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4