4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 711245
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O2/c1-26-15-20(16-27-13-12-24-23(29)21(27)11-14-28)22(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15,17,21,28H,2-6,11-14,16H2,1H3,(H,24,29)
• InChIKey: WUIBAEPEKVREIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(2-hydroxyethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.187309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8927925
• LogD (pH = 7.4): 2.758843
• Log P: 2.7955735
• 摩尔折射率: 126.1974 cm^3
• 极化性: 45.60679 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.6
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6