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

• ChemBase编号: 854318
• 分子式: C22H24N6OS
• 平均质量: 420.53056
• 单一同位素质量: 420.17323042
• SMILES: c1(nc2n(c1CNC(c1cn(nc1)c1ccccc1)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NCc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N6OS/c1-16(17-13-24-28(15-17)18-7-3-2-4-8-18)23-14-19-20(21(29)26-9-5-6-10-26)25-22-27(19)11-12-30-22/h2-4,7-8,11-13,15-16,23H,5-6,9-10,14H2,1H3
• InChIKey: CKNZEJMNSFSEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-phenyl-1H-pyrazol-4-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(1-phenylpyrazol-4-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(1-phenyl-1H-pyrazol-4-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6895123
• LogD (pH = 7.4): 2.2806742
• Log P: 2.5881076
• 摩尔折射率: 130.0718 cm^3
• 极化性: 45.166218 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: 1.29
• LOG S: -5.54
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6