2-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 664331
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C16H22F3N5O2/c1-21-12(10-13(20-21)16(17,18)19)15(26)24-8-6-22(7-9-24)11-14(25)23-4-2-3-5-23/h10H,2-9,11H2,1H3
• InChIKey: SDPXALQYEYGWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09101841
• LogD (pH = 7.4): 0.24751978
• Log P: 0.2541081
• 摩尔折射率: 100.6037 cm^3
• 极化性: 32.731293 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.02
• LOG S: -3.21
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4