2-(furan-2-yl)-5-{1-[3-(pyridin-3-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase ID: 863269
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(nnn(c1)CCCc1cnccc1)c1cnc(nc1)c1occc1
• Canonical SMILES: c1ccc(cn1)CCCn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H16N6O/c1-4-14(10-19-7-1)5-2-8-24-13-16(22-23-24)15-11-20-18(21-12-15)17-6-3-9-25-17/h1,3-4,6-7,9-13H,2,5,8H2
• InChIKey: LUBXXWCWAWTAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{1-[3-(pyridin-3-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{1-[3-(pyridin-3-yl)propyl]-1,2,3-triazol-4-yl}pyrimidine
• Synonyms: 2-(2-furyl)-5-[1-(3-pyridin-3-ylpropyl)-1H-1,2,3-triazol-4-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2403994
• LogD (pH = 7.4): 2.5181675
• Log P: 2.5237062
• Molar Refractivity: 114.3606 cm^3
• Polarizability: 36.655197 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.39
• LOG S: -1.51
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 6