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

• ChemBase编号: 458072
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c1-22-13(11-14(21-22)17(18,19)20)16(26)24-9-5-12(6-10-24)4-8-23-7-2-3-15(23)25/h11-12H,2-10H2,1H3
• InChIKey: VCSCFDFPTJBGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1907171
• LogD (pH = 7.4): 1.1907173
• Log P: 1.1907173
• 摩尔折射率: 101.426 cm^3
• 极化性: 33.014694 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5