2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 830788
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(c2c(F)cccc2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-12-16(13(2)21(3)20-12)17(18(24)25)23-10-8-22(9-11-23)15-7-5-4-6-14(15)19/h4-7,17H,8-11H2,1-3H3,(H,24,25)
• InChIKey: VOJGKVKTSBPFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [4-(2-fluorophenyl)piperazin-1-yl](trimethylpyrazol-4-yl)acetic acid
• 别名: [4-(2-fluorophenyl)piperazin-1-yl](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3509033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4535641
• LogD (pH = 7.4): -0.5638495
• Log P: -0.4548753
• 摩尔折射率: 105.8402 cm^3
• 极化性: 35.21207 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.02
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4