2-(4-cyclohexylpiperazin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 338697
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(CC1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-13-16(14(2)20(3)19-13)17(18(23)24)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h15,17H,4-12H2,1-3H3,(H,23,24)
• InChIKey: QTWAEVLLNKHDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0371904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73052454
• LogD (pH = 7.4): -0.72738093
• Log P: -0.7218444
• 摩尔折射率: 106.1395 cm^3
• 极化性: 36.626453 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.45
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4