N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 842856
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CSc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N4OS/c1-13-9-14(2)23(21-13)15(3)10-20-19(24)12-25-18-11-22(4)17-8-6-5-7-16(17)18/h5-9,11,15H,10,12H2,1-4H3,(H,20,24)
• InChIKey: LTJIABHRXRFTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.539918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4815826
• LogD (pH = 7.4): 2.4843361
• Log P: 2.4843714
• 摩尔折射率: 114.9036 cm^3
• 极化性: 40.694824 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6