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

• ChemBase ID: 553157
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2c(ccs2)C)ncc1
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C14H15N5S/c1-10-4-8-20-13(10)14-15-5-7-18(14)9-12-17-16-11-3-2-6-19(11)12/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: GDFDXGNFPDLXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4344648
• LogD (pH = 7.4): 1.6816679
• Log P: 1.6862532
• Molar Refractivity: 90.2855 cm^3
• Polarizability: 29.767984 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: 1.0
• LOG S: -2.13
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 3