1-ethyl-3-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 449449
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC(C(F)(F)F)c1ccccn1)C(C)C
• InChI: InChI=1S/C16H19F3N4O/c1-4-23-13(9-12(22-23)10(2)3)15(24)21-14(16(17,18)19)11-7-5-6-8-20-11/h5-10,14H,4H2,1-3H3,(H,21,24)
• InChIKey: OFILIZPFADAHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 94.4844 cm^3
• 极化性: 30.725739 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.050476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8741076
• LogD (pH = 7.4): 2.8738396
• Log P: 2.8824487