6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 375888
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C13H13N5O2S/c19-11-8-1-3-17(4-2-9(8)15-16-11)12(20)10-7-18-5-6-21-13(18)14-10/h5-7H,1-4H2,(H2,15,16,19)
• InChIKey: WOONLWLRVAFXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.671265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6740528
• LogD (pH = 7.4): -0.67422515
• Log P: -0.6740188
• 摩尔折射率: 100.2462 cm^3
• 极化性: 28.488134 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.52
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 1