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

• ChemBase编号: 856689
• 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(c2ncccc2C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C18H25N5/c1-4-8-23-14-17(16(3)20-23)13-21-9-11-22(12-10-21)18-15(2)6-5-7-19-18/h4-7,14H,1,8-13H2,2-3H3
• InChIKey: BEOGUJIMOMKERT-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-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77321863
• LogD (pH = 7.4): 2.61174
• Log P: 2.8335688
• 摩尔折射率: 107.0047 cm^3
• 极化性: 35.78931 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.24
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5