4-{1-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase ID: 679695
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: n1n(cc(n1)c1c2c(ncc1)cccc2)C(Cc1nccnc1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccnc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C18H16N6/c1-13(10-14-11-19-8-9-20-14)24-12-18(22-23-24)16-6-7-21-17-5-3-2-4-15(16)17/h2-9,11-13H,10H2,1H3
• InChIKey: HZOOTBKNALQUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC Traditional name: 4-{1-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3-triazol-4-yl}quinoline
• Synonyms: 4-[1-(1-methyl-2-pyrazin-2-ylethyl)-1H-1,2,3-triazol-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2339323
• LogD (pH = 7.4): 2.235133
• Log P: 2.2351482
• Molar Refractivity: 100.8987 cm^3
• Polarizability: 37.05111 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: 1.38
• LOG S: -2.69
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4