N-{2-[(trifluoromethyl)sulfanyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 654513
• 分子式: C12H18F3N3OS
• 平均质量: 309.3510296
• 单一同位素质量: 309.11226787
• SMILES: n1n(c(c(c1C)CCC(=O)NCCSC(F)(F)F)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C12H18F3N3OS/c1-8-10(9(2)18(3)17-8)4-5-11(19)16-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H,16,19)
• InChIKey: IGXDMCMHZGTNSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3614457
• LogD (pH = 7.4): 2.363934
• Log P: 2.363966
• 摩尔折射率: 84.6826 cm^3
• 极化性: 27.162012 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7