(5-chloro-1-methyl-1H-pyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone

• ChemBase编号: 81787
• 分子式: C11H7Cl3N2OS
• 平均质量: 321.61008
• 单一同位素质量: 319.93446689
• SMILES: n1cc(c(n1C)Cl)C(=O)Sc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)SC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C11H7Cl3N2OS/c1-16-10(14)9(5-15-16)11(17)18-8-3-6(12)2-7(13)4-8/h2-5H,1H3
• InChIKey: DNLASJGXUDWSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-chloro-1-methyl-1H-pyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone
• IUPAC传统名: (5-chloro-1-methylpyrazol-4-yl)[(3,5-dichlorophenyl)sulfanyl]methanone
• 别名: S-(3,5-dichlorophenyl) 5-chloro-1-methyl-1H-pyrazole-4-carbothioate

登记号

• MDL号: MFCD02179989
• PubChem SID: 162068906
• PubChem CID: 2777754

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0642343
• LogD (pH = 7.4): 4.0642405
• Log P: 4.0642405
• 摩尔折射率: 87.6231 cm^3
• 极化性: 29.246195 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true