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

• ChemBase编号: 318396
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H18F3N3O/c1-10-14(11(2)21-20-10)8-9-22(3)15(23)12-4-6-13(7-5-12)16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,21)
• InChIKey: RWSGUCNPLRNGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7939436
• LogD (pH = 7.4): 2.7972937
• Log P: 2.7973366
• 摩尔折射率: 83.6997 cm^3
• 极化性: 29.715357 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5