2-chloro-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(trifluoromethyl)benzamide

• ChemBase编号: 352627
• 分子式: C16H17ClF3N3O
• 平均质量: 359.7738896
• 单一同位素质量: 359.10122452
• SMILES: c1(C(N(C(=O)c2cc(C(F)(F)F)ccc2Cl)C)C)c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(cc1C(=O)N(C(c1c(C)n[nH]c1C)C)C)C(F)(F)F
• InChI: InChI=1S/C16H17ClF3N3O/c1-8-14(9(2)22-21-8)10(3)23(4)15(24)12-7-11(16(18,19)20)5-6-13(12)17/h5-7,10H,1-4H3,(H,21,22)
• InChIKey: AUKNRLSROKYNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5265853
• LogD (pH = 7.4): 3.5292609
• Log P: 3.529295
• 摩尔折射率: 88.1683 cm^3
• 极化性: 31.692722 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4