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

• ChemBase编号: 607414
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1([nH]nc(c1)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)4-6-20-8-7-19(12-16(20)5-9-21)11-15-10-14(3)17-18-15/h4,10,16,21H,5-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: YFHIGPYGFPHRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.58849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6798655
• LogD (pH = 7.4): 0.094330624
• Log P: 0.90818834
• 摩尔折射率: 88.7533 cm^3
• 极化性: 33.697803 Å^3
• 极化表面积: 55.39 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: 2.16
• LOG S: -1.74
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6