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

• ChemBase编号: 756782
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H32N4O/c1-14-15(10-19(5)18-14)11-20-7-8-21(13-17(2,3)4)16(12-20)6-9-22/h10,16,22H,6-9,11-13H2,1-5H3
• InChIKey: SDRAMRIPSDNUGG-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-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): -1.7527137
• LogD (pH = 7.4): -0.099153504
• Log P: 1.3729212
• 摩尔折射率: 103.1159 cm^3
• 极化性: 35.698532 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: 2.18
• LOG S: -1.03
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6