2-(dimethylamino)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 388348
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(nn(c(c1)C)CCNC(=O)C(c1cc(ccc1)C)N(C)C)C(F)(F)F
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCn1nc(cc1C)C(F)(F)F)C
• InChI: InChI=1S/C18H23F3N4O/c1-12-6-5-7-14(10-12)16(24(3)4)17(26)22-8-9-25-13(2)11-15(23-25)18(19,20)21/h5-7,10-11,16H,8-9H2,1-4H3,(H,22,26)
• InChIKey: ADPUQNSVLDHXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.796044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3709764
• LogD (pH = 7.4): 2.9459789
• Log P: 3.2275782
• 摩尔折射率: 105.9345 cm^3
• 极化性: 35.09034 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7