1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}-1H-indole

• ChemBase ID: 690669
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: c1(c2n(ccn2)C)n(C(Cn2ccc3c2cccc3)C)ccn1
• Canonical SMILES: CC(n1ccnc1c1nccn1C)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H19N5/c1-14(13-22-10-7-15-5-3-4-6-16(15)22)23-12-9-20-18(23)17-19-8-11-21(17)2/h3-12,14H,13H2,1-2H3
• InChIKey: ANCBZNRWFXFGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}-1H-indole
• IUPAC Traditional name: 1-{2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]propyl}indole
• Synonyms: 1-[2-(1H-indol-1-yl)-1-methylethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0055308
• LogD (pH = 7.4): 3.1249082
• Log P: 3.126707
• Molar Refractivity: 111.319 cm^3
• Polarizability: 35.49771 Å^3
• Polar Surface Area: 40.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -4.43
• Polar Surface Area: 40.57 Å^2
• Rotatable Bonds: 4