{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 326830
• 分子式: C22H32N6OS
• 平均质量: 428.59408
• 单一同位素质量: 428.23583067
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccs2)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C22H32N6OS/c1-4-28-17(3)18(16(2)25-28)14-23-15-19-20(24-22-27(19)12-13-30-22)21(29)26-10-8-6-5-7-9-11-26/h12-13,23H,4-11,14-15H2,1-3H3
• InChIKey: WWPGGSNBPUNPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55574375
• LogD (pH = 7.4): 2.1822386
• Log P: 2.5350196
• 摩尔折射率: 144.4875 cm^3
• 极化性: 45.72248 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.01
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5