2-(9H-fluoren-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase ID: 390824
• Molecular Formular: C22H19N5
• Molecular Mass: 353.41976
• Monoisotopic Mass: 353.16404563
• SMILES: c1(n2c(nn1)CCC2)Cn1c(ncc1)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: c1ccc2c(c1)c1ccc(cc1C2)c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C22H19N5/c1-2-5-18-15(4-1)12-17-13-16(7-8-19(17)18)22-23-9-11-26(22)14-21-25-24-20-6-3-10-27(20)21/h1-2,4-5,7-9,11,13H,3,6,10,12,14H2
• InChIKey: GPFBYBXUMKJZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-fluoren-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 2-(9H-fluoren-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• Synonyms: 3-{[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65698
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5957315
• LogD (pH = 7.4): 3.1425931
• Log P: 3.1614573
• Molar Refractivity: 117.1698 cm^3
• Polarizability: 41.358467 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -5.36
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3