1-(3-fluorophenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 683623
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: n1(ncc(c1)CN1CC2N(CC1)CCC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H21FN4/c18-15-3-1-4-16(9-15)22-12-14(10-19-22)11-20-7-8-21-6-2-5-17(21)13-20/h1,3-4,9-10,12,17H,2,5-8,11,13H2
• InChIKey: LRUZEMXKOJCNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 1-(3-fluorophenyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}pyrazole
• 别名: 2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93685526
• LogD (pH = 7.4): 0.32860258
• Log P: 2.455847
• 摩尔折射率: 86.4401 cm^3
• 极化性: 33.379993 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.66
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3