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

• ChemBase编号: 622896
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H16N6O3S/c22-13(11-8-20-4-5-25-15(20)16-11)19-3-1-2-10(6-19)7-21-9-12(14(23)24)17-18-21/h4-5,8-10H,1-3,6-7H2,(H,23,24)
• InChIKey: NUSVRIXENSSFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0339859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5608107
• LogD (pH = 7.4): -2.5920782
• Log P: 0.74950886
• 摩尔折射率: 112.397 cm^3
• 极化性: 33.214928 Å^3
• 极化表面积: 105.62 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.0
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 4