1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 689409
• 分子式: C16H25F3N4O
• 平均质量: 346.3911096
• 单一同位素质量: 346.1980461
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CC(F)(F)F)CC(C)C
• InChI: InChI=1S/C16H25F3N4O/c1-4-23-14(10-13(20-23)9-12(2)3)15(24)22-7-5-21(6-8-22)11-16(17,18)19/h10,12H,4-9,11H2,1-3H3
• InChIKey: DCCKAVSQPMZSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3415244
• LogD (pH = 7.4): 2.341616
• Log P: 2.3416169
• 摩尔折射率: 98.3275 cm^3
• 极化性: 32.024937 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6