2-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 560506
• 分子式: C11H9ClF3N5O2S
• 平均质量: 367.7346696
• 单一同位素质量: 367.01175789
• SMILES: c1(c(c(n(n1)C)C(=O)NCC(=O)Nc1nccs1)Cl)C(F)(F)F
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N5O2S/c1-20-7(6(12)8(19-20)11(13,14)15)9(22)17-4-5(21)18-10-16-2-3-23-10/h2-3H,4H2,1H3,(H,17,22)(H,16,18,21)
• InChIKey: URMKTJFICICFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• 别名: 4-chloro-1-methyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.610791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5184906
• LogD (pH = 7.4): 1.518241
• Log P: 1.5184948
• 摩尔折射率: 88.2641 cm^3
• 极化性: 27.688267 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5