N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)acetamide

• ChemBase编号: 751535
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6O/c1-5-25-11(4)15(10(3)24-25)23-14(26)8-20-7-13-21-9(2)6-12(22-13)16(17,18)19/h6,20H,5,7-8H2,1-4H3,(H,23,26)
• InChIKey: NWEWEYXZRLPJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.4314375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.093528
• LogD (pH = 7.4): 1.556673
• Log P: 1.5673951
• 摩尔折射率: 103.4293 cm^3
• 极化性: 33.2818 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.0
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6