4-(1-methyl-1H-imidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 572787
• Molecular Formular: C12H14N8
• Molecular Mass: 270.29316
• Monoisotopic Mass: 270.13414249
• SMILES: c1(nnn(c1)Cc1n2c(nn1)CCC2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C12H14N8/c1-18-6-4-13-12(18)9-7-19(17-14-9)8-11-16-15-10-3-2-5-20(10)11/h4,6-7H,2-3,5,8H2,1H3
• InChIKey: NWBIJRCLXGERTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24111284
• LogD (pH = 7.4): -0.17244433
• Log P: -0.1714817
• Molar Refractivity: 95.2428 cm^3
• Polarizability: 27.088497 Å^3
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.66
• LOG S: -1.06
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 3