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

• ChemBase编号: 384559
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(C(F)(F)F)cc(n1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N5O/c1-10-9-14(17(18,19)20)23-15(22-10)7-8-21-16(26)6-5-13-11(2)24-25(4)12(13)3/h9H,5-8H2,1-4H3,(H,21,26)
• InChIKey: QEYQLMINSPVQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1033196
• LogD (pH = 7.4): 2.1058254
• Log P: 2.1058576
• 摩尔折射率: 103.0103 cm^3
• 极化性: 33.577534 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7