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

• ChemBase编号: 386006
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• 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/C20H36N4O/c1-15(2)7-9-23-11-10-22(13-19(23)8-12-25)14-20-17(5)21-24(16(3)4)18(20)6/h7,16,19,25H,8-14H2,1-6H3
• InChIKey: IBJBGELAYPTWEZ-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-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6295171
• LogD (pH = 7.4): 1.1438437
• Log P: 2.0848076
• 摩尔折射率: 118.4089 cm^3
• 极化性: 40.910248 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: 3.09
• LOG S: -2.69
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6