4-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 817424
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12(2)18-21-13(3)17(26-18)19(25)22-8-9-23(16(24)11-22)15-6-4-14(10-20)5-7-15/h4-7,12H,8-9,11H2,1-3H3
• InChIKey: OWUKCWIXKBLPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-[4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.288985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.021296
• LogD (pH = 7.4): 2.0213492
• Log P: 2.02135
• 摩尔折射率: 99.3863 cm^3
• 极化性: 37.454388 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.24
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3