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

• ChemBase编号: 516947
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• 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/C17H30N4O/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-16-11-19(4)18-15(16)3/h5,11,17,22H,6-10,12-13H2,1-4H3
• InChIKey: YUXXDZBTVIRPOR-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-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methyl-2-buten-1-yl)-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): -1.5672458
• LogD (pH = 7.4): 0.20707032
• Log P: 1.1118633
• 摩尔折射率: 104.0918 cm^3
• 极化性: 35.45887 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: 2.12
• LOG S: -1.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6