4-(1-methyl-1H-imidazol-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole

• ChemBase ID: 640305
• Molecular Formular: C15H16N8
• Molecular Mass: 308.34114
• Monoisotopic Mass: 308.14979255
• SMILES: c1(nnn(c1)CCCc1n2c(nn1)cccc2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C15H16N8/c1-21-10-7-16-15(21)12-11-22(20-17-12)8-4-6-14-19-18-13-5-2-3-9-23(13)14/h2-3,5,7,9-11H,4,6,8H2,1H3
• InChIKey: XYXVPPCSNLVSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3-triazole
• Synonyms: 3-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6151227
• LogD (pH = 7.4): 0.6842532
• Log P: 0.6852221
• Molar Refractivity: 109.3881 cm^3
• Polarizability: 32.16645 Å^3
• Polar Surface Area: 78.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.14
• LOG S: -2.88
• Polar Surface Area: 78.72 Å^2
• Rotatable Bonds: 5