2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 592225
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)Cc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H19N5O2S/c1-11(2)25-13-4-5-14-15(9-13)22(3)21-17(14)20-16(24)8-12-10-23-6-7-26-18(23)19-12/h4-7,9-11H,8H2,1-3H3,(H,20,21,24)
• InChIKey: YTCOKBSCCGDYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(6-isopropoxy-1-methylindazol-3-yl)acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.335248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8945832
• LogD (pH = 7.4): 2.907838
• Log P: 2.9080584
• 摩尔折射率: 123.9005 cm^3
• 极化性: 38.72607 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5