2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 587526
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)CC1C=CS(=O)(=O)C1
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)24-13-4-5-14-15(9-13)20(3)19-17(14)18-16(21)8-12-6-7-25(22,23)10-12/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,19,21)
• InChIKey: YVMVDANHPMPMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-(6-isopropoxy-1-methylindazol-3-yl)acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.411922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0771737
• LogD (pH = 7.4): 1.077136
• Log P: 1.0771762
• 摩尔折射率: 108.119 cm^3
• 极化性: 38.06744 Å^3
• 极化表面积: 90.29 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 5