2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 626342
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(c2n(Cc3nc4c(s3)CCCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H17N5S/c1-10-14(18-9-17-10)15-16-6-7-20(15)8-13-19-11-4-2-3-5-12(11)21-13/h6-7,9H,2-5,8H2,1H3,(H,17,18)
• InChIKey: GJXMOGQCSKIKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 5'-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4357756
• LogD (pH = 7.4): 1.9378352
• Log P: 1.9511653
• Molar Refractivity: 92.5794 cm^3
• Polarizability: 31.591343 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3