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

• ChemBase ID: 671994
• Molecular Formular: C17H16N4S
• Molecular Mass: 308.40074
• Monoisotopic Mass: 308.10956753
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(c2cscc2)ncc1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cscc1)nn2C
• InChI: InChI=1S/C17H16N4S/c1-12-3-4-16-14(9-12)15(19-20(16)2)10-21-7-6-18-17(21)13-5-8-22-11-13/h3-9,11H,10H2,1-2H3
• InChIKey: CFWVUMSEZZCNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1617653
• LogD (pH = 7.4): 3.6359994
• Log P: 3.6497684
• Molar Refractivity: 110.4796 cm^3
• Polarizability: 35.273773 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: 3.13
• LOG S: -4.12
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3