N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 566801
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cc1cscc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)Cc1cscc1
• InChI: InChI=1S/C18H20N4O2S/c1-21-14-3-2-4-15(22-6-8-24-9-7-22)17(14)18(20-21)19-16(23)11-13-5-10-25-12-13/h2-5,10,12H,6-9,11H2,1H3,(H,19,20,23)
• InChIKey: ZAOUGAJXZYBVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.304971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7564635
• LogD (pH = 7.4): 2.7564254
• Log P: 2.7564769
• 摩尔折射率: 111.7964 cm^3
• 极化性: 37.99159 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4