1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 729938
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: n1(ncc(c1)CN1CCN(Cc2nc(on2)C)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H21FN6O/c1-14-21-18(22-26-14)13-24-8-6-23(7-9-24)11-15-10-20-25(12-15)17-5-3-2-4-16(17)19/h2-5,10,12H,6-9,11,13H2,1H3
• InChIKey: BZKGHXFMISDSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7313211
• LogD (pH = 7.4): 1.9905694
• Log P: 2.0984595
• 摩尔折射率: 98.409 cm^3
• 极化性: 36.918594 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.86
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5