2-(5-acetylthiophen-3-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 773691
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21N3O3S/c1-11(2)25-15-7-5-6-14-18(15)19(21-22(14)4)20-17(24)9-13-8-16(12(3)23)26-10-13/h5-8,10-11H,9H2,1-4H3,(H,20,21,24)
• InChIKey: DDXLJDPINOZIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(4-isopropoxy-1-methylindazol-3-yl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.244164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1727283
• LogD (pH = 7.4): 3.172673
• Log P: 3.172732
• 摩尔折射率: 114.1108 cm^3
• 极化性: 39.48471 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.33
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6