N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 817501
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C18H25N3OS/c1-13-6-8-17(9-7-13)23-11-10-20(5)18(22)12-21-16(4)14(2)15(3)19-21/h6-9H,10-12H2,1-5H3
• InChIKey: ANXYOKIEUGLOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0452776
• LogD (pH = 7.4): 3.0474973
• Log P: 3.0475256
• 摩尔折射率: 109.5363 cm^3
• 极化性: 37.24137 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.67
• LOG S: -4.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6