1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 421410
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cn2c(n1)scc2)C(=O)O
• InChI: InChI=1S/C16H17N5O3S/c1-11-8-17-21(9-11)16(14(23)24)2-4-19(5-3-16)13(22)12-10-20-6-7-25-15(20)18-12/h6-10H,2-5H2,1H3,(H,23,24)
• InChIKey: GXDXEXXHPUODGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8908417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6890899
• LogD (pH = 7.4): -2.288523
• Log P: 0.93438786
• 摩尔折射率: 113.6022 cm^3
• 极化性: 33.97022 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.12
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3