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

• ChemBase编号: 438644
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cn2c(n1)scc2)n1cccn1
• InChI: InChI=1S/C15H15N5O3S/c21-12(11-10-19-8-9-24-14(19)17-11)18-6-2-15(3-7-18,13(22)23)20-5-1-4-16-20/h1,4-5,8-10H,2-3,6-7H2,(H,22,23)
• InChIKey: BDEHTTJTUNPIBS-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-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8000188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2932678
• LogD (pH = 7.4): -2.846987
• Log P: 0.31167817
• 摩尔折射率: 108.561 cm^3
• 极化性: 32.221138 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: 1.06
• LOG S: -2.62
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3