N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 739575
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc(nn1C)C(F)(F)F)C)c1ccccn1
• InChI: InChI=1S/C15H17F3N4O2/c1-21(12(9-24-3)10-6-4-5-7-19-10)14(23)11-8-13(15(16,17)18)20-22(11)2/h4-8,12H,9H2,1-3H3
• InChIKey: XCBZIMVTMIKTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6237061
• LogD (pH = 7.4): 1.6358938
• Log P: 1.6360515
• 摩尔折射率: 92.0347 cm^3
• 极化性: 29.747576 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.05
• LOG S: -1.75
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6