3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole

• ChemBase编号: 848608
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)13-3-1-5-16(9-13)28-12-14-10-17(24-23-14)18(27)26-8-7-25-6-2-4-15(25)11-26/h1,3,5,9-10,15H,2,4,6-8,11-12H2,(H,23,24)
• InChIKey: ZTVNBNKTCLQYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole
• 别名: 2-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazol-3-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.090054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1637489
• LogD (pH = 7.4): 1.599021
• Log P: 2.507947
• 摩尔折射率: 98.4335 cm^3
• 极化性: 36.187363 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4