N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 525230
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(C(F)(F)F)cc(n1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-9-7-13(16(17,18)19)22-14(21-9)8-20-15(25)6-5-12-10(2)23-24(4)11(12)3/h7H,5-6,8H2,1-4H3,(H,20,25)
• InChIKey: VZDOMQBVMBDVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.5588455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9125499
• LogD (pH = 7.4): 1.9150178
• Log P: 1.9150772
• 摩尔折射率: 98.3109 cm^3
• 极化性: 31.764229 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5