1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 772876
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C17H25F3N4O/c1-22-14(12-15(21-22)17(18,19)20)16(25)24-10-3-2-6-13(24)7-11-23-8-4-5-9-23/h12-13H,2-11H2,1H3
• InChIKey: BRKLMTFELVQVAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0728528
• LogD (pH = 7.4): 0.3041385
• Log P: 2.2773333
• 摩尔折射率: 101.5501 cm^3
• 极化性: 33.204056 Å^3
• 极化表面积: 41.37 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: 1.44
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5