2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 338515
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H30N4O/c1-12(2)20-14(4)16(13(3)17-20)11-19-8-7-18(5)15(10-19)6-9-21/h12,15,21H,6-11H2,1-5H3
• InChIKey: XVDZAAABUNDARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9784374
• LogD (pH = 7.4): -0.20451415
• Log P: 0.72356147
• 摩尔折射率: 99.2907 cm^3
• 极化性: 33.776096 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.26
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4