1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 642683
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N5/c1-3-8-23-14-17(16(2)20-23)13-21-9-11-22(12-10-21)15-18-6-4-5-7-19-18/h3-7,14H,1,8-13,15H2,2H3
• InChIKey: SIUDFTZFHXQEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22565863
• LogD (pH = 7.4): 1.3584886
• Log P: 1.6405149
• 摩尔折射率: 105.2419 cm^3
• 极化性: 36.258854 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6