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

• ChemBase编号: 498504
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-18(2)9-11-26-13-12-25(17-21(26)10-14-27)16-20-15-24(3)23-22(20)19-7-5-4-6-8-19/h4-9,15,21,27H,10-14,16-17H2,1-3H3
• InChIKey: YSOFHABNTDTDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-phenyl-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-methyl-3-phenylpyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.11125659
• LogD (pH = 7.4): 1.857951
• Log P: 3.0135689
• 摩尔折射率: 124.2645 cm^3
• 极化性: 44.70643 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: 3.7
• LOG S: -2.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7