1-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 706145
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(n(ncc1)CC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCn1nccc1C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-3-22-10(4-7-19-22)13(23)18-6-5-12-20-9(2)8-11(21-12)14(15,16)17/h4,7-8H,3,5-6H2,1-2H3,(H,18,23)
• InChIKey: DFTXWUDJAMUYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4772569
• LogD (pH = 7.4): 1.477289
• Log P: 1.4772893
• 摩尔折射率: 89.2428 cm^3
• 极化性: 28.106377 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: 0.61
• LOG S: -2.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5