N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 753757
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-3-4-10-8-11(23-22-10)14(24)19-6-5-13-20-9(2)7-12(21-13)15(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,24)(H,22,23)
• InChIKey: CYQOANIWDSIWHU-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3616893
• LogD (pH = 7.4): 2.3601696
• Log P: 2.3618555
• 摩尔折射率: 83.0976 cm^3
• 极化性: 29.911964 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7