{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 323670
• Molecular Formular: C21H30N6OS
• Molecular Mass: 414.5675
• Monoisotopic Mass: 414.22018061
• SMILES: c1(c(n2c(n1)scc2)CN(CCn1nccc1)CC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCN(Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)CCn1cccn1
• InChI: InChI=1S/C21H30N6OS/c1-2-24(13-14-26-12-8-9-22-26)17-18-19(23-21-27(18)15-16-29-21)20(28)25-10-6-4-3-5-7-11-25/h8-9,12,15-16H,2-7,10-11,13-14,17H2,1H3
• InChIKey: XYRKSHXKVAEINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7970263
• LogD (pH = 7.4): 2.377474
• Log P: 2.6643836
• Molar Refractivity: 139.5174 cm^3
• Polarizability: 44.04518 Å^3
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -3.06
• Polar Surface Area: 58.67 Å^2
• Rotatable Bonds: 6