2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide

• ChemBase编号: 746425
• 分子式: C12H12F3N3O2S
• 平均质量: 319.3027896
• 单一同位素质量: 319.0602323
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCCSC(F)(F)F
• InChI: InChI=1S/C12H12F3N3O2S/c13-12(14,15)21-6-5-16-10(19)7-18-11(20)8-3-1-2-4-9(8)17-18/h1-4,17H,5-7H2,(H,16,19)
• InChIKey: QXPITXUIRMARKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(3-oxo-1H-indazol-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}acetamide
• 别名: 2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N-{2-[(trifluoromethyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.049386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.85398
• LogD (pH = 7.4): 2.8531597
• Log P: 2.8541143
• 摩尔折射率: 73.8117 cm^3
• 极化性: 26.580854 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.19
• LOG S: -3.4
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 6