1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)piperazine

• ChemBase编号: 364009
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(n(ncc1C)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1c(C)cnn1C
• InChI: InChI=1S/C13H24N4O/c1-12-10-14-15(2)13(12)11-17-6-4-16(5-7-17)8-9-18-3/h10H,4-9,11H2,1-3H3
• InChIKey: TZGNMTNWVGJCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)piperazine
• 别名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8569814
• LogD (pH = 7.4): -0.09691452
• Log P: 0.57606924
• 摩尔折射率: 85.5164 cm^3
• 极化性: 28.405933 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: 0.6
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5