2-(ethylsulfanyl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 361888
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C(SCC)C
• Canonical SMILES: CCSC(C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-6-22-11(4)16(20)17-15-14-12(19(5)18-15)8-7-9-13(14)21-10(2)3/h7-11H,6H2,1-5H3,(H,17,18,20)
• InChIKey: ZMDAGLDLQLDFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 2-(ethylsulfanyl)-N-(4-isopropoxy-1-methylindazol-3-yl)propanamide
• 别名: 2-(ethylthio)-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.124138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3032284
• LogD (pH = 7.4): 3.3031542
• Log P: 3.3032322
• 摩尔折射率: 103.8681 cm^3
• 极化性: 36.076027 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.78
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6