1,5-dimethyl-3-{[2-(thiophen-2-yl)-1H-imidazol-1-yl]methyl}-1H-indazole

• ChemBase ID: 575206
• Molecular Formular: C17H16N4S
• Molecular Mass: 308.40074
• Monoisotopic Mass: 308.10956753
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(ncc1)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cccs1)nn2C
• InChI: InChI=1S/C17H16N4S/c1-12-5-6-15-13(10-12)14(19-20(15)2)11-21-8-7-18-17(21)16-4-3-9-22-16/h3-10H,11H2,1-2H3
• InChIKey: LPPQQQXSIOPWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-{[2-(thiophen-2-yl)-1H-imidazol-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 1,5-dimethyl-3-{[2-(thiophen-2-yl)imidazol-1-yl]methyl}indazole
• Synonyms: 1,5-dimethyl-3-{[2-(2-thienyl)-1H-imidazol-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3996763
• LogD (pH = 7.4): 3.6420016
• Log P: 3.6464746
• Molar Refractivity: 110.2637 cm^3
• Polarizability: 35.28317 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.05
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3