2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 432266
• 分子式: C20H38N4O
• 平均质量: 350.54192
• 单一同位素质量: 350.30456186
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H38N4O/c1-15(2)24-17(4)19(16(3)21-24)13-22-9-10-23(14-20(5,6)7)18(12-22)8-11-25/h15,18,25H,8-14H2,1-7H3
• InChIKey: FJRHLBMJZMWFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7902171
• LogD (pH = 7.4): 0.8575572
• Log P: 2.3458655
• 摩尔折射率: 117.433 cm^3
• 极化性: 41.149014 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6