3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase ID: 494107
• Molecular Formular: C20H16N8
• Molecular Mass: 368.39464
• Monoisotopic Mass: 368.14979255
• SMILES: n1(nc(nc1Cc1cn2c(ncn2)nc1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cc1cnc2n(c1)ncn2)c1ccccc1
• InChI: InChI=1S/C20H16N8/c1-14-10-21-8-7-17(14)28-18(25-19(26-28)16-5-3-2-4-6-16)9-15-11-22-20-23-13-24-27(20)12-15/h2-8,10-13H,9H2,1H3
• InChIKey: VRXDYYTWVUDSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC Traditional name: 3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-triazol-1-yl)pyridine
• Synonyms: 6-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2992525
• LogD (pH = 7.4): 2.829681
• Log P: 3.2938159
• Molar Refractivity: 128.5987 cm^3
• Polarizability: 40.20263 Å^3
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -4.02
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 4