1-phenyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 450747
• 分子式: C21H23N5O2S
• 平均质量: 409.50462
• 单一同位素质量: 409.157246
• SMILES: c1(c(n2c(n1)scc2)CN1CC(=O)N(CC1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2S/c27-18-15-23(10-11-25(18)16-6-2-1-3-7-16)14-17-19(20(28)24-8-4-5-9-24)22-21-26(17)12-13-29-21/h1-3,6-7,12-13H,4-5,8-11,14-15H2
• InChIKey: AELRBQASDILJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-phenyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-2-one
• 别名: 1-phenyl-4-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.5314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2960706
• LogD (pH = 7.4): 1.3484055
• Log P: 1.3491151
• 摩尔折射率: 123.4822 cm^3
• 极化性: 42.273563 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.91
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 4