1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 442695
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-3-16-12(2)17(25-24-16)19(28)26-9-5-7-14(11-26)18(27)13-6-4-8-15(10-13)20(21,22)23/h4,6,8,10,14H,3,5,7,9,11H2,1-2H3,(H,24,25)
• InChIKey: OAEPZBNZXLOULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 11.7093935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7017426
• LogD (pH = 7.4): 3.7018342
• Log P: 3.7018564
• 摩尔折射率: 100.773 cm^3
• 极化性: 36.430145 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 3.73
• LOG S: -6.1
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3