2-({1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 692065
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C15H16F3N5O2/c1-22-11(9-12(21-22)15(16,17)18)13(24)23-7-3-10(4-8-23)25-14-19-5-2-6-20-14/h2,5-6,9-10H,3-4,7-8H2,1H3
• InChIKey: XXMBCLQZPPYWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-[(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2902746
• LogD (pH = 7.4): 1.290285
• Log P: 1.2902851
• 摩尔折射率: 93.9069 cm^3
• 极化性: 30.060598 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.21
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4