N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 348890
• 分子式: C17H16N6OS2
• 平均质量: 384.47854
• 单一同位素质量: 384.08270116
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C17H16N6OS2/c1-22-11-19-21-17(22)25-8-7-18-15(24)14-10-26-16-20-13(9-23(14)16)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,18,24)
• InChIKey: QYGXRKPYPXKWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8181305
• LogD (pH = 7.4): 1.8198786
• Log P: 1.8199009
• 摩尔折射率: 116.7213 cm^3
• 极化性: 39.82098 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.28
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6