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

• ChemBase编号: 345020
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cn(nc1C)CC
• InChI: InChI=1S/C17H32N4O/c1-5-21-12-16(15(4)18-21)11-19-7-8-20(10-14(2)3)17(13-19)6-9-22/h12,14,17,22H,5-11,13H2,1-4H3
• InChIKey: KYLAAMQGTJTPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-3-methyl-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): -1.8471569
• LogD (pH = 7.4): -0.25041363
• Log P: 1.3517283
• 摩尔折射率: 103.4664 cm^3
• 极化性: 35.698376 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: 2.31
• LOG S: -1.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5