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

• ChemBase编号: 500645
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C16H30N4O/c1-13(2)9-20-7-6-19(12-16(20)5-8-21)11-15-10-18(4)17-14(15)3/h10,13,16,21H,5-9,11-12H2,1-4H3
• InChIKey: VKIZFUQOLCLIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-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): -2.205719
• LogD (pH = 7.4): -0.6104392
• Log P: 0.9949204
• 摩尔折射率: 98.7178 cm^3
• 极化性: 33.855648 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.01
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5