N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 676648
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C16H16N4O2S/c1-20-12-6-3-7-13(22-11-5-4-8-17-9-11)15(12)16(19-20)18-14(21)10-23-2/h3-9H,10H2,1-2H3,(H,18,19,21)
• InChIKey: YJCMSVJHYGYPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.160274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1015267
• LogD (pH = 7.4): 2.1476393
• Log P: 2.148341
• 摩尔折射率: 103.0297 cm^3
• 极化性: 35.619217 Å^3
• 极化表面积: 69.04 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: 3.04
• LOG S: -4.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5