N-methyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 334823
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)CSc1cn(c2c1cccc2)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H26N4OS/c1-13-20(15(3)24(6)21-13)14(2)23(5)19(25)12-26-18-11-22(4)17-10-8-7-9-16(17)18/h7-11,14H,12H2,1-6H3
• InChIKey: WFRZILQUMPQQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[(1-methylindol-3-yl)sulfanyl]-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-[(1-methyl-1H-indol-3-yl)thio]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.79963
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6288078
• LogD (pH = 7.4): 2.6307745
• Log P: 2.6307995
• 摩尔折射率: 120.3239 cm^3
• 极化性: 42.453823 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5