N-methyl-2-{5-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 651539
• 分子式: C13H17F3N4O3
• 平均质量: 334.2942896
• 单一同位素质量: 334.12527508
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4O3/c1-8-5-9(18-20(8)7-11(21)17-2)12(22)19-3-4-23-10(6-19)13(14,15)16/h5,10H,3-4,6-7H2,1-2H3,(H,17,21)
• InChIKey: NIXBZCFVMXGQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{5-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazol-1-yl}acetamide
• 别名: N-methyl-2-(5-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.225851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.024413437
• LogD (pH = 7.4): -0.02441053
• Log P: -0.024410436
• 摩尔折射率: 85.6092 cm^3
• 极化性: 27.297007 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4