1-(2-fluorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 680555
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H25FN4/c1-3-8-23-15(2)16(13-20-23)14-21-9-11-22(12-10-21)18-7-5-4-6-17(18)19/h4-7,13H,3,8-12,14H2,1-2H3
• InChIKey: HTLBUXODDRLDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8036231
• LogD (pH = 7.4): 3.1599498
• Log P: 3.302336
• 摩尔折射率: 104.6914 cm^3
• 极化性: 34.730156 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5