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

• ChemBase ID: 745797
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c1(c2n(Cc3n4c(nn3)CCC4)ccn2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1Cc1nnc2n1CCC2)n1cccn1
• InChI: InChI=1S/C19H19N7/c1-14-5-6-16(26-10-3-7-21-26)15(12-14)19-20-8-11-24(19)13-18-23-22-17-4-2-9-25(17)18/h3,5-8,10-12H,2,4,9,13H2,1H3
• InChIKey: UWLLSAKNVQDGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5288931
• LogD (pH = 7.4): 1.9824058
• Log P: 1.9949236
• Molar Refractivity: 111.7573 cm^3
• Polarizability: 38.17791 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.19
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4