2-(4-cyclohexylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 584900
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(C(=O)O)c2ccc(c3[nH]ncc3)cc2)CCN(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)c1ccn[nH]1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(27)20(17-8-6-16(7-9-17)19-10-11-22-23-19)25-14-12-24(13-15-25)18-4-2-1-3-5-18/h6-11,18,20H,1-5,12-15H2,(H,22,23)(H,26,27)
• InChIKey: WCHFGAQYUBLLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl)[4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.1438699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3809373
• LogD (pH = 7.4): 0.38751382
• Log P: 0.3909937
• 摩尔折射率: 106.196 cm^3
• 极化性: 42.283726 Å^3
• 极化表面积: 72.46 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.67
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5